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Title Author Type Date Words
Relay Therapeutics announces preclinical data on RLY-2608. Oct 7, 2021 302
Mechanical performance analysis of polyurethane-modified asphalt using molecular dynamics method. Lu, Pengzhen; Huang, Simin; Shen, Yang; Zhou, Chenhao; Shao, Limin Report Sep 1, 2021 7341
Biologists, bioinformatics specialists urged to help identify drug targets for coronavirus virus. Aug 3, 2021 278
Computational Drug Repurposing Resources and Approaches for Discovering Novel Antifungal Drugs against Candida albicans N-Myristoyl Transferase. Hussain, Afzal; Verma, Chandan Kumar Jun 1, 2021 10245
New contributions from thermal and dielectric techniques to the understanding of the dynamic properties of medium to long chain poly (propylene glycols). Diogo, Hermmio P.; Ramos, Joaquim J. Moura Report Jun 1, 2021 7484
Optical manipulation of molecular function by chromophore-assisted light inactivation. Takemoto, Kiwamu Apr 1, 2021 8059
Free energy of conformational change in a single chain of polyvinylidene fluoride using molecular simulations. Mireja, Shubham; Khakhar, Devang V. Report Apr 1, 2021 5681
Continuum mechanics and signals in nerves/Pideva keskkonna mehaanika ja signaalid narvikiududes Juri Engelbrecht, Kert Tamm ja Tanel Peets. Engelbrecht, Juri; Tamm, Kert; Peets, Tanel Mar 1, 2021 9515
In-silico Design of Multi-epitope Vaccine against Nipah Virus using Immunoinformatics Approach. Raju, Suraj; Sahoo, Debasish; Bhari, Vikas Kumar Mar 1, 2021 7204
Structural Analysis of Avian Encephalomyelitis Virus Polyprotein for Development of Multi Epitopes Vaccine Using Immunoinformatics Approach. Elhassan, Fatima Khalid; Almofti, Yassir A.; Abd-elrahman, Khoubieb Ali; Nouri, Mashair AA; Eltilib, Mar 1, 2021 7005
Study on the interfacial interactions and adhesion behaviors of various polymer-metal interfaces in nano molding. Liu, Donglei; Zhou, Feng; Li, HongChen; Xin, Yong; Yi, Zewei Report Jan 1, 2021 5130
-Sitosterol: An Antibacterial Agent in Aquaculture Management of Vibrio Infections. Ravi, Lokesh; Girish, Shabari; Harshini, M.; Sreenivas, B.K. Anirudh Dec 1, 2020 7272
Achieving directional migration of hindered phenols in polymer-based damping hybrid via the construction of alternating layers. Xu, Kangming; Hu, Qiaoman; Wu, Hong; Guo, Shaoyun; Zhang, Fengshun Report Dec 1, 2020 4784
Identification of New Antimicrobial Peptides from Mediterranean Medical Plant Charybdis pancration (Steinh.) Speta. Cunsolo, Vincenzo; Schicchi, Rosario; Chiaramonte, Marco; Inguglia, Luigi; Arizza, Vincenzo; Cusiman Nov 1, 2020 6955
Electrical conductivity of poly (vinyl alcohol)/carbon nanotube multilayer thin films: Influence of sodium polystyrene sulfonate mediated carbon nanotube dispersion. Rama, Prasad; Kummara, Sreenivas; Bandyopadhyaya, Rajdip; Panwar, Ajay S.; Bhattacharyya, Arup R. Report Nov 1, 2020 5780
Estrogenic Effect of Scoparia dulcis (Linn) Extract in Mice Uterus and In Silico Molecular Docking Studies of Certain Compounds with Human Estrogen Receptors. Wangsa, Khamhee; Sarma, Indira; Saikia, Purbajyoti; Ananthakrishnan, Dhanabalan; Sarma, Hirendra Nat Oct 1, 2020 5799
In-silico Analysis to Determine the Efficient Drug for Malignant Melanoma using Molecular Dynamics. Pallavi, M.S.; Kumar, H.S. Pramod Report Sep 1, 2020 2391
Anti-Tubercular Properties of 4-Amino-5-(4-Fluoro-3-Phenoxyphenyl)-4H-1,2,4-Triazole-3-Thiol and Its Schiff Bases: Computational Input and Molecular Dynamics. Venugopala, Katharigatta N.; Kandeel, Mahmoud; Pillay, Melendhran; Deb, Pran Kishore; Abdallah, Hass Report Sep 1, 2020 7670
Flavonoids as Potential anti-MRSA Agents through Modulation of PBP2a: A Computational and Experimental Study. Alhadrami, Hani A.; Hamed, Ahmed A.; Hassan, Hossam M.; Belbahri, Lassaad; Rateb, Mostafa E.; Sayed, Report Sep 1, 2020 6702
Chemosensing Test Paper Based on Aggregated Nanoparticles of a Barbituric Acid Derivative. Xu, Jinzhen; Zhang, Hanjun; Xu, Zhen; Tao, Furong; Cui, Yuezhi; Yu, William W. Aug 31, 2020 4494
Molecular Dynamics Simulations of Mite Aquaporin DerfAQPl from the Dust Mite Dermatophagoides farinae (Acariformes: Pyroglyphidae). Wang, Li-lei; Yu, Li-li; Zhou, Ying; Wu, Mei-li; Teng, Fei-xiang; Wang, Nan; Cui, Yu-bao Report Aug 31, 2020 4315
Multiscale Study on the Modification Mechanism of Red Mud Modified Asphalt. Fu, Tao; Wei, JianHui; Bao, Huiming; Liang, Junlin Report Aug 31, 2020 5316
Nuclear Magnetic Resonance with Fast Field-Cycling Setup: A Valid Tool for Soil Quality Investigation. Conte, Pellegrino; Meo, Paolo Lo Jul 1, 2020 16989
High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa. Xu, Dongfang; Xue, Guangpu; Peng, Bangya; Feng, Zanjie; Lu, Hongling; Gong, Lihu Jun 30, 2020 5727
Functional and Structural Analysis of Predicted Proteins Obtained from Homo sapiens' Minisatellite 33.15-Tagged Transcript pAKT-45 Variants. Shahbaaz, Mohd; Al-Samghan, Awad Saeed; Malik, Arshi; Afaq, Sarah; Alwabli, Afaf S.; Ahmad, Irfan; H Jun 30, 2020 4279
Crystallography, in Silico Studies, and In Vitro Antifungal Studies of 2,4,5 Trisubstituted 1,2,3-Triazole Analogues. Venugopala, Katharigatta N.; Khedr, Mohammed A.; Girish, Yarabahally R.; Bhandary, Subhrajyoti; Chop Report Jun 1, 2020 5545
Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids. Elhi, Fred; Karu, Karl; Rinne, Pille; Nadel, Kadi-Anne; Jarvekulg, Martin; Aabloo, Alvo; Tamm, Tarmo Jun 1, 2020 8605
Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics. da Silva Arouche, Tiago; dos Santos Cavaleiro, Rosely Maria; Tanoue, Phelipe Seiichi Martins; de Sa May 31, 2020 8979
Corrigendum to "Molecular Dynamics Simulation of the Cu/Au Nanoparticles Alloying Process". Zhang, Linxing; Li, Qibin; Tian, Sen; Hong, Guang Correction notice Apr 30, 2020 220
To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations. Sullivan, Holli-Joi; Wang, Xiaoyan; Nogle, Shaina; Liao, Siyan; Wu, Chun Apr 30, 2020 14872
Effect of New Analogs of Hexyloxy Phenyl Imidazoline on Quorum Sensing in Chromobacterium violaceum and In Silico Analysis of Ligand-Receptor Interactions. Herrera-Arizmendi, Jose Luis; Curiel-Quesada, Everardo; Correa-Basurto, Jose; Bello, Martiniano; Rey Mar 31, 2020 9327
Molecular Insights Into Chain Length Effects of Hindered Phenol on the Molecular Interactions and Damping Properties of Polymer-Based Hybrid Materials. Xu, Kangming; Zhou, Hongdi; Hu, Qiaoman; Wang, Junhui; Huang, Yue; Chen, Jinlei Report Mar 1, 2020 5748
Farrerol Directly Targets GSK-3[beta] to Activate Nrf2-ARE Pathway and Protect EA.hy926 Cells against Oxidative Stress-Induced Injuries. Yan, Chaoqun; Zhang, Xiaoyan; Miao, Junqiu; Yuan, Hongxia; Liu, Enli; Liang, Taigang; Li, Qingshan Mar 1, 2020 9993
Dipeptidyl Peptidase-4 Is a Target Protein of Epigallocatechin-3-Gallate. Hou, Huimin; Wang, Ying; Li, Chunshi; Wang, Jian; Cao, Yanli Mar 1, 2020 4736
The Dynamics of Canalizing Boolean Networks. Paul, Elijah; Pogudin, Gleb; Qin, William; Laubenbacher, Reinhard Mar 1, 2020 10023
Modified Atom Search Optimization Based on Immunologic Mechanism and Reinforcement Learning. Fu, Yanming; Li, Zhuohang; Qu, Chiwen; Chen, Haiqiang Jan 1, 2020 13333
Molecular Modelling and Dynamics Study of nsSNP in STXBP1 Gene in Early Infantile Epileptic Encephalopathy Disease. Mehdi, Krami Al; Fouad, Benhnini; Zouhair, Elkarhat; Boutaina, Belkady; Yassine, Naasse; Chaimaa, Ai Report Jan 1, 2020 7188
Dihydroartemisinin Sensitizes Mutant p53 (R248Q)-Expressing Hepatocellular Carcinoma Cells to Doxorubicin by Inhibiting P-gp Expression. Yang, Yue; He, Jianxin; Chen, Jing; Lin, Li; Liu, Yongqi; Zhou, Cunmin; Su, Yun; Wei, Hulai Jan 1, 2020 5603
Computer Modeling of Structural Transformations of Nanopores in Fcc Metals. Brief article Jan 1, 2020 129
LEAP-FROG METHOD FOR STOCHASTIC FUNCTIONAL WAVE EQUATIONS. Leszczynski, Henryk; Matusik, Milena; Wrzosek, Monika Jan 1, 2020 3936
Centrality Dependence of Multiplicity Fluctuations in Ion-Ion Collisions from the Beam Energy Scan at FAIR. Chandra, Anuj; Ali, Bushra; Ahmad, Shakeel Dec 31, 2019 5866
Directional Gradientless Thermoexcited Rotating System Based on Carbon Nanotubes and Graphene. Wu, Xin; Han, Qiang Dec 31, 2019 5505
A Combination of an Antimitotic and a Bromodomain 4 Inhibitor Synergistically Inhibits the Metastatic MDA-MB-231 Breast Cancer Cell Line. Mqoco, Thandi; Stander, Andre; Engelbrecht, Anna-Mart; Joubert, Anna M. Dec 31, 2019 7553
Pakistan students shine at Beijing Institute of Technology. Dec 27, 2019 132
Pakistan students shine at Beijing Institute of Technology, China. Dec 27, 2019 340
Pakistan students shine at Beijing Institute of Technology, China. Dec 26, 2019 339
Structure, Transport Properties, and Dielectric Properties of Lactic Acid/Pyruvic Acid Aqueous Solution in a Biofuel Cell: A Molecular Simulation Study. Matsunaga, Shigeki Dec 1, 2019 2813
"Dynamic" molecular recognition and chirality segregation utilizing concepts of molecular machines and molecular assemblies. Shinkai, Seiji Dec 1, 2019 6610
Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process. Zhang, Linxing; Li, Qibin; Tian, Sen; Hong, Guang Nov 30, 2019 4479
Computational Analysis of nsSNPs of ADA Gene in Severe Combined Immunodeficiency Using Molecular Modeling and Dynamics Simulation. Essadssi, Soukaina; Krami, Al Mehdi; Elkhattabi, Lamiae; Elkarhat, Zouhair; Amalou, Ghita; Abdelghaf Nov 30, 2019 6926
MitoCLox: A Novel Mitochondria-Targeted Fluorescent Probe for Tracing Lipid Peroxidation. Lyamzaev, Konstantin G.; Sumbatyan, Natalia V.; Nesterenko, Alexey M.; Kholina, Ekaterina G.; Voskob Nov 30, 2019 6011
Molecular Structure Characteristics and Wetting Behaviors of Alkyl Binary Doped Ionic Liquids' Thin Lubricating Films on Silicon Surfaces: Molecular Dynamics Simulations. Liu, Sisi; Sun, He; Huang, Xiaoning; Ruan, Shuangshuang; Lu, Haixu; Tang, Zhicheng; Wu, Yunwen Nov 30, 2019 7699
A Mathematical Model for Amorphous Polymers Based on Concepts of Reptation Theory. Yang, Lixiang Nov 1, 2019 8925
Thermal Transport in Silicon-Germanium Superlattices at Low Temperatures. Wang, Zan; Cai, Xingyu; Mao, Tiezhu Oct 31, 2019 4812
Characterization of Biological Membranes: Structure and Dynamics. Brief article Oct 1, 2019 133
Influence of Irradiation on Mechanical Properties of Nickel. Ma, Lei; Li, Changsheng; Shang, Xue; Hu, Wangyu Sep 30, 2019 2846
Computational Investigation of Marine Bioactive Compounds Reveals Frigocyclinone as a Potent Inhibitor of Kaposi's Sarcoma Associated Herpesvirus (KSHV) Targets. Ponnusamy, Nirmaladevi; Odumpatta, Rajasree; Dhamodharan, Pavithra; Arumugam, Mohanapriya Sep 1, 2019 7364
In Silico Screening of Aptamers Configuration against Hepatitis B Surface Antigen. Sabri, Mohamad Zulkeflee; Hamid, Azzmer Azzar Abdul; Hitam, Sharifah Mariam Sayed; Rahim, Mohd. Zulk Clinical report Jul 31, 2019 6901
Molecular Simulations of Adsorption and Thermal Energy Storage of Mixed R1234ze/UIO-66 Nanoparticle Nanofluid. Wang, Qiang; Tang, Shengli; Tian, Sen; Wei, Xiaojian; Peng, Tiefeng Jul 31, 2019 3201
Synthesis, DNA Binding, and Molecular Docking Studies of Dimethylaminobenzaldehyde-Based Bioactive Schiff Bases. Almarhoon, Zainab M.; Onazi, Wedad A. Al-; Alothman, Asma A.; Mohaimeed, Amal M. Al-; Farraj, Eida S Jul 31, 2019 7874
Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture. Yusupov, Maksudbek; Razzokov, Jamoliddin; Cordeiro, Rodrigo M.; Bogaerts, Annemie Jul 31, 2019 8470
Causal Enzymology and Physiological Aspects May Be Accountable to Membrane Integrity in Response to Salt Stress in Arabidopsis thaliana Lines. Bouazzi, Hassiba; Feki, Kaouthar; Zouari, Nabil; Sahnoun, Mouna; Brini, Faical; Saibi, Walid Jul 31, 2019 7381
Neural Nets to Simulate Molecular Motion Cast. Jul 7, 2019 495
In Silico and In Vitro Analysis of the 4,4',4"-((1,3,5-Triazine-2,4,6-triyl)tris(azanediyl))triphenol), an Antioxidant Agent with a Possible Anti-Inflammatory Function. Castro, Ricardo I.; Valenzuela-Riffo, Felipe; Morales-Quintana, Luis Jun 30, 2019 5399
Research on Hydrophobic Properties of Grating Structure on Monocrystalline Silicon Fabricated Using Micromachining. Ding, Wenyu; Cao, Ziyang; Wang, Bangfu; Xu, Shunjie; Wang, Zhongwang May 31, 2019 5069
James Graft Marmion Academy. May 30, 2019 159
Pharmacotherapeutics and Molecular Mechanism of Phytochemicals in Alleviating Hormone-Responsive Breast Cancer. Rampogu, Shailima; Park, Chanin; Ravinder, Doneti; Son, Minky; Baek, Ayoung; Zeb, Amir; Bavi, Rohit; Apr 30, 2019 7494
C[O.sub.2] and S[O.sub.2] Pressure-Driven Adsorption by 3D Graphene Nanoslits: A Molecular Dynamics Study. Borges, Amanda Caroline; Kohler, Mateus H.; Bordin, Jose Rafael Apr 30, 2019 5017
Identification of Chinese Herbal Compounds with Potential as JAK3 Inhibitors. Su, Dan; Gao, Yu-Qiao; Deng, Yong-Jie; Zhang, Han-Hui; Wu, You-Ru; Hu, Ying; Mei, Quan-Xi Apr 30, 2019 6314
Improved Butler-Reeds-Dawson Algorithm for the Inversion of Two-Dimensional NMR Relaxometry Data. Su, Guanqun; Zhou, Xiaolong; Wang, Lijia; Wang, Xin; Yang, Peiqiang; Nie, Shengdong; Zhang, Yingli Mar 31, 2019 6175
Mutation Spectrum in TPO Gene of Bangladeshi Patients with Thyroid Dyshormonogenesis and Analysis of the Effects of Different Mutations on the Structural Features and Functions of TPO Protein through In Silico Approach. Begum, Noorjahan; Islam, Md Tarikul; Hossain, Shekh Rezwan; Bhuyan, Golam Sarower; Halim, Mohammad A Mar 31, 2019 11782
Thickness Induced Line-Defect Reconfigurations in Thin Nematic Cell. Ambrozic, M.; Kralj, S. Mar 31, 2019 4637
Dynamics of Geological Trapping of CO2. Mar 10, 2019 649
Dynamics of the nucleoside diphosphate kinase protein DYNAMO2 correlates with the changes in the global GTP level during the cell cycle of Cyanidioschyzon merolae. Imoto, Yuuta; Abe, Yuichi; Okumoto, Kanji; Ohnuma, Mio; Kuroiwa, Haruko; Kuroiwa, Tsuneyoshi; Fujiki Technical report Feb 1, 2019 5975
Study the Effects of Nanofiber on the Polymer Chain Orientation Using Molecular Dynamic in the Circular Duct Flow. Kanvisi, Mojtaba Report Jan 1, 2019 3777
EXPRESSION OF AN ARC-IMMUNOREACTIVE PROTEIN IN THE ADULT ZEBRAFISH BRAIN INCREASES IN RESPONSE TO A NOVEL ENVIRONMENT. Mans, Robert A.; Hinton, Kyle D.; Rumer, Amanda E.; Zellner, Kourtnei A.; Blankenship, Emily A.; Ham Report Mar 22, 2018 6966
Molecular Interaction Mechanism of Tyramine, Phenethylamine Binding with Adrenergic Receptor [beta]2. Report Feb 28, 2018 7640
Effects of Vacancy Concentration and Temperature on Mechanical Properties of Single-Crystal [gamma]-TiAl Based on Molecular Dynamics Simulation. Ruicheng, Feng; Hui, Cao; Haiyan, Li; Zhiyuan, Rui; Changfeng, Yan Feb 1, 2018 3570
Numerical Simulations for Large Deformation of Geomaterials Using Molecular Dynamics. Zhao, Ziyang; Zhang, Jun Jan 1, 2018 3406
Influence of Energy State of Montmorillonite Interlayer Cations on Organic Intercalation. Wu, Limei; Cao, Shiyue; Lv, Guocheng Jan 1, 2018 5692
Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin. Fabara, Andrea; Cuesta, Sebastian; Pilaquinga, Fernanda; Meneses, Lorena Jan 1, 2018 4649
Computational Methods for Ab Initio Molecular Dynamics. Paquet, Eric; Viktor, Herna L. Jan 1, 2018 8984
CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations. Mei, Yuan; Liu, Weihua; Migdiov, A.A.; Brugger, Joel; Williams-Jones, A.E. Jan 1, 2018 7744
Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing. Kelley, Allen; Patel, Kush; Bittner, Eric R. Report Jan 1, 2018 5669
The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder. Qu, Xin; Wang, Dawei; Wang, Linbing; Huang, Yucheng; Hou, Yue; Oeser, Markus Jan 1, 2018 8583
Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein. Fu, Yi; Zhao, Ji; Chen, Zhiguo Jan 1, 2018 6767
Identification of Lutzomyia longipalpis Odorant Binding Protein Modulators by Comparative Modeling, Hierarchical Virtual Screening, and Molecular Dynamics. Santana, Isis Bugia; Leite, Franco Henrique Andrade; Santos, Manoelito Coelho, Jr. Jan 1, 2018 5080
Molecular Dynamics Study on Deformation Mechanism of Grain Boundaries in Magnesium Crystal: Based on Coincidence Site Lattice Theory. Saitoh, Ken-ichi; Kuramitsu, Kohei; Sato, Tomohiro; Takuma, Masanori; Takahashi, Yoshimasa Report Jan 1, 2018 4788
Clinical, Genetics, and Bioinformatic Characterization of Mutations Affecting an Essential Region of PLS3 in Patients with BMND18. Chen, Ting; Wu, Haiying; Zhang, Chenxi; Feng, Jiarong; Chen, Linqi; Xie, Rongrong; Wang, Fengyun; Ch Jan 1, 2018 4770
Augmenting High-Performance Mobile Cloud Computations for Big Data in AMBER. Iqbal, Muhammad Munwar; Ali, Muhammad; Alfawair, Mai; Lateef, Ahsan; Minhas, Abid Ali; Mazyad, Abdul Jan 1, 2018 6602
Exploring the Therapeutic Ability of Fenugreek against Type 2 Diabetes and Breast Cancer Employing Molecular Docking and Molecular Dynamics Simulations. Rampogu, Shailima; Parameswaran, Saravanan; Lemuel, Mary Rampogu; Lee, Keun Woo Jan 1, 2018 6695
A Network Pharmacology-Based Approach to Investigate the Novel TCM Formula against Huntington's Disease and Validated by Support Vector Machine Model. Dai, Wenjie; Chen, Hsin-Yi; Chen, Calvin Yu-Chian Jan 1, 2018 11163
Molecular Dynamics Simulation on Cavitation Bubble Collapse. Qiu, Chao; Chen, Han; Zhou, Changchun Report Jan 1, 2018 2637
Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations. Foumthuim, Cedrix J. Dongmo; Corazza, Alessandra; Berni, Rodolfo; Esposito, Gennaro; Fogolari, Feder Jan 1, 2018 8189
Control of Electro-osmotic Flow by Mixed Polymer Brushes: Molecular Dynamics Simulations. Yan, Guang; Cao, Qianqian; Xin, Jingtao; Luo, Fei; Zhu, Lianqing Report Dec 1, 2017 4513
Social and Molecular Networks Reveal Dynamics Behind the Rising Incidence of Extensively Drug-resistant Tuberculosis. Yarbrough, Melanie L. Nov 1, 2017 696
RC&T publishes Frontiers issue. Rohrer, Jill Aug 1, 2017 155
Vacancy induced energy band gap changes of semiconducting zigzag single walled carbon nanotubes. Dereli, Gulay; Eyecioglu, Onder; Misirlioglu, Banu Sungu Report Aug 1, 2017 5541
New Imaging Technique Fast Enough to Watch Molecular Dynamics Involved in Neurodegenerative Diseases, Optica Reports. Jul 17, 2017 768
Single molecule detection, thermal fluctuation and life. Yanagida, Toshio; Ishii, Yoshiharu Report Feb 1, 2017 7477
Dissect the Dynamic Molecular Circuits of Cell Cycle Control through Network Evolution Model. Peng, Yang; Scott, Paul; Tao, Ruikang; Wang, Hua; Wu, Yan; Peng, Guang Report Jan 1, 2017 4666
His-FLAG Tag as a Fusion Partner of Glycosylated Human Interferon-Gamma and Its Mutant: Gain or Loss? Krachmarova, Elena; Tileva, Milena; Lilkova, Elena; Petkov, Peicho; Maskos, Klaus; Ilieva, Nevena; I Report Jan 1, 2017 8480
Combined Ligand/Structure-Based Virtual Screening and Molecular Dynamics Simulations of Steroidal Androgen Receptor Antagonists. Wang, Yuwei; Han, Rui; Zhang, Huimin; Liu, Hongli; Li, Jiazhong; Liu, Huanxiang; Gramatica, Paola Report Jan 1, 2017 7600
Expression, Docking, and Molecular Dynamics of Endo-[beta]-1,4-xylanase I Gene of Trichoderma virens in Pichia stipitis. Wickramasinghe, Gammadde Hewa Ishan Maduka; Rathnayake, Pilimathalawe Panditharathna Attanayake Mudi Report Jan 1, 2017 6706
Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis. Wang, Wei; Wan, Minghui; Liao, Dongjiang; Peng, Guilin; Xu, Xin; Yin, Weiqiang; Guo, Guixin; Jiang, Report Jan 1, 2017 5235
Translocation of a Polymer through a Crowded Channel under Electrical Force. Sun, Tingting; Gen, Yunxin; Xie, Hujun; Jiang, Zhouting; Yang, Zhiyong Report Jan 1, 2017 4584
Electrostatic Switch Function in the Mechanism of Protein Kinase A I[alpha] Activation: Results of the Molecular Dynamics Simulation. Rogacheva, Olga N.; Shchegolev, Boris F.; Vershinina, Elena A.; Tokmakov, Alexander A.; Stefanov, Va Report Jan 1, 2017 5137
Modeling the Mechanisms of Clay Damage by Molecular Dynamic Simulation. Jin, Luchao; Jamili, Ahmad; Huang, Liangliang; Perez, Felipe Jan 1, 2017 4641
Mechanical Property and Analysis of Asphalt Components Based on Molecular Dynamics Simulation. Li, Rui; Guo, Qiqi; Du, Hui; Pei, Jianzhong Report Jan 1, 2017 3583
Molecular Dynamics of POPC Phospholipid Bilayers through the Gel to Fluid Phase Transition: An Incoherent Quasi-Elastic Neutron Scattering Study. Wanderlingh, U.; Branca, C.; Crupi, C.; Nibali, V. Conti; La Rosa, G.; Rifici, S.; Ollivier, J.; D'A Technical report Jan 1, 2017 5669
Molecular Dynamics Study of the Factors Influencing the [beta]-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules. Alvira, E. Technical report Jan 1, 2017 6762
Exploring EPR Parameters of [sup.99]Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties. Pereira, Bruna T.L.; Silva, Erika Ferreira; Goncalves, Mateus A.; Mancini, Daiana T.; Ramalho, Teodo Technical report Jan 1, 2017 6372
First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces. Huang, Shan-Qisong; Ju, Xue-Hai Report Jan 1, 2017 4488
Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First- Principles Study. Wang, Wenyi; Li, Chuan; Cao, Jianzhu; Fang, Chao Report Jan 1, 2017 5109
Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling. Wang, Qian; Ren, Xiao-Guang; Xu, Xin-Hai; Li, Chao; Ji, Hong-Yu; Yang, Xue- Jun Jan 1, 2017 11520
The Effect of Volume Fraction of Single-Walled Carbon Nanotubes on Natural Frequencies of Polymer Composite Cone-Shaped Shell Made from Poly(Methyl Methacrylate). Meysami, A.H.; Razavi, H.; Golpayegani, I. Fakhari; Bagheri, V. Jan 1, 2017 5719
Molecular Dynamics Modeling of the Effect of Nanotwins on the Superelasticity of Single-Crystalline NiTi Alloys. Guo, Yang; Zeng, Xiangguo; Chen, Huayan; Han, Tixin; Tian, Heyi; Wang, Fang Jan 1, 2017 4767
Biophysical Approaches Facilitate Computational Drug Discovery for ATP-Binding Cassette Proteins. Molinski, Steven V.; Bozoky, Zoltan; Iram, Surtaj H.; Ahmadi, Saumel Report Jan 1, 2017 6080
Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite. Choi, Insil; Kim, Il Won Jan 1, 2017 3902
A Molecular Dynamics Study on Wrinkles in Graphene with Simply Supported Boundary under In-Plane Shear. Huang, Jianzhang; Han, Qiang Jan 1, 2017 4567
Grain Size Dependence of Elastic Moduli in Nanocrystalline Tungsten. Valat-Villain, P.; Durinck, J.; Renault, P.O. Jan 1, 2017 4680
Molecular Dynamics Simulation of Crack Propagation in Single-Crystal Aluminum Plate with Central Cracks. Ding, Jun; Wang, Lu-sheng; Song, Kun; Liu, Bo; Huang, Xia Jan 1, 2017 7061
Evaluation of Mechanical Properties of [SIGMA]5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation. Zhang, Liang; Lu, Cheng; Pei, Linqing; Zhao, Xing; Zhang, Jie; Tieu, Kiet Jan 1, 2017 6804
Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation. Xin, Hao; Lin, Weihui; Fu, Jia; Li, Wu; Wang, Zhihua Jan 1, 2017 3730
Investigations on Binding Pattern of Kinase Inhibitors with PPAR[gamma]: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies. Mazumder, Mohit; Ponnan, Prija; Das, Umashankar; Gourinath, Samudrala; Khan, Haseeb Ahmad; Yang, Jia Report Jan 1, 2017 6689
Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells. Lyons, Ciaran; Rathi, Neelima; Dev, Pratibha; Byrne, Owen; Surolia, Praveen K.; Maji, Pathik; MacElr Jan 1, 2017 9940
Water evaporation optimization algorithm for various economic load dispatch problems. Venkadesh, R.; Anandhakumar, R. Report Dec 1, 2016 5421
Thyroid disorders: mechanisms and molecular characterization. Alvarenga, Gisele Marques; da Silva, Elane Barboza; de Menezes, Marcia Elaine Braga; Del Sarto, Rafa Report Jul 1, 2016 5184
Molecular Characterization of Aspergillus tubingensis and Eurotium amstelodami Associated with Black Brick Tea. Report Jun 30, 2016 3064
Repulsive gravity in the Oppenheimer-Snyder collapsar. Marshall, Trevor W. Report Apr 1, 2016 2289
QSAR-3D e Docking Molecular de Derivados de Acidos N-arilantranilicos com Atividade Inibitoria na Enzima Catepsina L. Lopes, Camila da Camara; Pordeus, Renato Queiroga; Correa, Arlene Goncalves; Oliveira, Boaz Galdino; Report Feb 1, 2016 3483
Advances in Computational Immunology. Pappalardo, Francesco; Brusic, Vladimir; Pennisi, Marzio; Zhang, Guanglan Jan 1, 2016 1553
MD Study of Solution Concentrations on Ion Distribution in a Nanopore-Based Device Inspired from Red Blood Cells. Ge, Yanyan; Xian, Jieyu; Kang, Min; Li, Xiaolin; Jin, Meifu Jan 1, 2016 2775
Hydrophobic Interactions Induced Activation of a Thermo-alkalophilic Lipase from Geobacillus SBS-4S by Molecular Dynamics Simulations. Report Oct 31, 2015 1426
Regulation of Cellular Molecular Signaling by Light. Cheng, Pan; Zhu, Yujie; He, Hao Sep 1, 2015 10188
Estudos do Mecanismo de Catalise da Pirofosforilase UDP-N-acetilglucosamina do Moniliophthora perniciosa por Metodos QM/MM. Teles, Andre L.B.; dos Santos, Manoelito Coelho, Jr.; Braga, Vanildo Martins Lima; Taranto, Alex Gut Jul 1, 2015 4279
Determination of molecular orientation using molecular dynamics for polymer melt flows in circular ducts. Motahari, Siamak; Kanvisi, Mojtaba; Kaffashi, Babak Report May 1, 2015 3415
NR replacement by ultra high molecular weight EPDM in dynamic applications. Spanos, Pete; Beelen, John; Gogelein, Christoph Dec 1, 2014 3299
On the potential of mean force of a sterically stabilized dispersion. Centeno, R. Catarino; Perez, E.; Goicochea, A. Gama Nov 1, 2014 5710
A new graph-based molecular descriptor using the canonical representation of the molecule. Hentabli, Hamza; Saeed, Faisal; Abdo, Ammar; Salim, Naomie Report Jan 1, 2014 6642
Molecular dynamics simulation of solidification of Pd-Ni clusters with different nickel content. Gang, Chen; Peng, Zhang; Hongwei, Liu Report Jan 1, 2014 3437
A coarse-grained molecular dynamics simulation using NAMD package to reveal aggregation profile of phospholipids self-assembly in water. Hudiyanti, Dwi; Radifar, Muhammad; Raharjo, Tri Joko; Narsito, Narsito; Noegrohati, Sri Report Jan 1, 2014 2648
Study of the thermal decomposition of PFPEs lubricants on a thin DLC film using finitely extensible nonlinear elastic potential based molecular dynamics simulation. Nath, S.K. Deb; Wong, C.H. Report Jan 1, 2014 7327
Molecular dynamics and metadynamics simulations of the cellulase Cel48F. de Oliveira, Osmair Vital Report Jan 1, 2014 5075
The liquid metallic hydrogen model of the sun and the solar atmosphere VIII. 'Futile' processes in the chromosphere. Robitaille, Joseph Luc; Robitaille, Pierre-Marie Report Jan 1, 2014 1555
Size effects: the relation to the percentage of atoms that participate in the deformation of ZrCu metallic glass. Gao, L.K.; Zhao, F.L.; Xu, N.; Qi, L.; Liu, R.P. Report Jan 1, 2014 2344
On the vibration of single-walled carbon nanocones: molecular mechanics approach versus molecular dynamics simulations. Ansari, R.; Momen, A.; Rouhi, S.; Ajori, S. Report Jan 1, 2014 4139
Study on the Supramolecular Interaction of Cucurbit [7]uril with Ephedrine Hydrochloric Acid by Fluorescent Probe and its Analytical Application. Report Aug 31, 2013 4928
Preparation and study of thiol containing cavitands for the size selective preparation of CulnS2 nanoparticles. Walker, Douglas R.; Wright, Kourtney D.; Pak, Joshua J. Author abstract Jun 1, 2013 139
Molecular simulations of poly(2,5-benzimidazole): effect of water concentration, phosphoric acid doping, and temperature on hydrogen bonding and vehicular diffusion. Li, Shuo; Fried, J.R.; Colebrook, John Report Mar 1, 2013 8208
Dynamics analysis of an HIV infection model including infected cells in an eclipse stage. Zhou, Shengyu; Hu, Zhixing; Ma, Wanbiao; Liao, Fucheng Report Jan 1, 2013 5560
Stretch-induced molecular ordering in amorphous/crystalline polylactide blends. Lv, Ruihua; Zou, Shufen; Na, Bing; Pan, Huayan; Deng, Huiyu Report Jan 1, 2013 3021
Visualization of chemical reaction dynamics: toward understanding complex polyatomic reactions. Suzuki, Toshinori Report Jan 1, 2013 8812
Positron annihilation lifetime spectroscopy and diffusion studies of large molecule penetrants into a polyester. Ward, Shelia A.; Pethrick, Richard A. Report Sep 1, 2012 4197
Integrated molecular analysis indicates undetectable change in DNA damage in mice after continuous irradiation at ~ 400-fold natural background radiation. Olipitz, Werner; Wiktor-Brown, Dominika; Shuga, Joe; Pang, Bo; McFaline, Jose; Lonkar, Pallavi; Thom Report Aug 1, 2012 6910
Release evaluation of molecularly imprinted polymers prepared under molecular crowding conditions. Li, Xiao-Xia; Hao, Lan-Fang; Huang, Yan-Ping; Duan, Hong-Quan; Liu, Zhao-Sheng Report Jul 1, 2012 5248
Metal bioavailability dynamics during a two-year trial using ryegrass (Lolium perenne L.) grown in soils treated with biosolids and metal salts. Black, Amanda; McLaren, Ronald G.; Reichman, Suzanne M.; Speir, Thomas W.; Condron, Leo M.; Houlisto Report Jul 1, 2012 7247
Synthesis of Gluconic Acid and its Salts by using Bimetallic Catalyst. Qadir, M. Abdul; Atta, Sadia; Jamshaid, Faisal Report Jun 30, 2012 1367
Facile and Efficient Bromination of Benz[F]Indan-1-One. Unlu, Ciahnsel Sancak; Tutar, Ahmet; Erenler, Ramazan Report Jun 30, 2012 2869
Molecular basis of the structure and function of H1 hemagglutinin of influenza virus. Sriwilaijaroen, Nongluk; Suzuki, Yasuo Report Jun 1, 2012 14057
Molecular orientation distributions during injection molding of liquid crystalline polymers: ex situ investigation of partially filled moldings. Fang, Jun; Burghardt, Wesley R.; Bubeck, Robert A. Report Apr 1, 2012 7018
Ultrasensitive mercury ions detection based on the molecular beacon. Wu, Steven Xu; Zhao, Julia Xiaojun Brief article Apr 1, 2012 162
Health-promoting effects of green tea. Suzuki, Yasuo; Miyoshi, Noriyuki; Isemura, Mamoru Report Mar 1, 2012 7571
Molecular identification of Aedes bahamensis (Diptera: Culicidae). Byrd, Brian D.; Gymburch, Erin E.; O'Meara, George F.; Wesson, Dawn M. Report Dec 1, 2011 1531
Effects of thermo-oxidative aging on chain mobility, phase composition, and mechanical behavior of high-density polyethylene. Shi, Xiaomei; Wang, Jingdai; Stapf, Siegfried; Mattea, Carlos; Li, Wei; Yang, Yongrong Report Nov 1, 2011 3467
Studies on the performance of the conducting polymer-based molecular release system. Majumdar, Saptarshi; Kargupta, Kajari; Ganguly, Saibal; Ray, P. Report Oct 1, 2011 6940
The nitty-gritty of diamond polishing: computer modeling offers insights into centuries-old method. Ehrenberg, Rachel Jan 1, 2011 468
RNA start. Thilmany, Jean Dec 1, 2010 398
Designing a giant among molecules: Rydberg atom could form new kind of bond, scientists propose. Sanders, Laura Jul 3, 2010 489
Make the move to Molecular Diagnostics. Palavecino, Elizabeth May 1, 2010 1873
Make the move to Molecular Diagnostics. May 1, 2010 847
Molecules get superchilly reaction: experiments, theory illuminate ultracold quantum chemistry. Sanders, Laura Apr 10, 2010 508
Interaction study of some ortho and para amines with 1-octanol. Manjunatha, M.S.; Sannappa, J. Report May 1, 2009 998
Physicists hot for ultra cold: a laser's light tickle tricks molecules into sitting still. Sanders, Laura Cover story Dec 20, 2008 1957
Mathematical modeling for the ionic inclusion process inside conducting polymer-based thin-films. Majumdar, Saptarshi; Kargupta, Kajari; Ganguly, Saibal Technical report Nov 1, 2008 5128
Polydomain model predictions of molecular orientation in isothermal channel flows of thermotropic liquid crystalline polymers. Fang, Jun; Burghardt, Wesley R.; Bubeck, Robert A. Technical report Nov 1, 2008 6707
Insightful light: Raman spectroscopy may offer doctors, dentists and forensic scientists a better tool for molecular detection. Yeager, Ashley Aug 2, 2008 2472
Semi-empirical, squeeze flow and intermolecular diffusion model. I. determination of model parameters. Grewell, David; Benatar, Avraham Technical report May 1, 2008 4442
Miscibility, crystallization behavior and specific intermolecular interactions in thermosetting polymer blends of novolac epoxy resin and polyethylene glycol. Qin, Chen; Shen, Jianfeng; Hu, Yizhe; Huang, Weishi; Ye, Mingxin Technical report Mar 1, 2008 3985
Phase separation in the polyurethane/poly(2-hydroxyethyl methacrylate) semi-interpenetrating polymer networks synthesized by different ways. Karabanova, Lyudmyla V.; Boiteux, Gisele; Seytre, Gerard; Stevenson, Isabelle; Lloyd, Andrew W.; Mik Author abstract Mar 1, 2008 5994
Transport characteristics of carboxylic acids based chain extended PU membranes with n-alkane penetrants. Siddaramaiah; Manjula, K.S. Technical report Dec 1, 2007 5270
A simple experimental technique to measure tortuosity in packed beds. Delgado, J.M.P.Q. Dec 1, 2006 3113
Modelisation moleculaire theorie et/ou experience. Soldera, Armand Nov 1, 2005 1540
Cluster approach to complexity. Thilmany, Jean Apr 1, 2004 336
Chemistry collegiate section. Gordon, James S. Jan 1, 2004 1493
Accelerating scientific discovery through computation and visualization II. Devaney, Judith E. May 1, 2002 13914
Energetic collisions in molecular solids. Garrick, Chris; Krantzman, Kristin D. Brief Article Jan 1, 2002 191
Life Puts Random Motions to Work. Fox, Ronald F. Oct 1, 2001 2555
Molecular dynamics simulations and neutron scattering yield new insight into protein dynamics. (News Briefs). Brief Article Sep 1, 2001 258
Molecular Resistance Testing of Helicobacter pylori in Gastric Biopsies. Pena, Jeremy Andrew; Fox, James G.; Ferraro, Mary Jane; Versalovic, James Apr 1, 2001 4048
Creation of a Variable Timestep Integrator for Use in Molecular Dynamics. Hicks, Jacob Brief Article Jan 1, 2001 208
Molecular Dynamics Simulations to Understand Collision Cascades in Molecular Solids. Neally, Shelly; Krantzman, Kristin D. Brief Article Jan 1, 2001 200
Environmental stress cracking resistance of blends of high-density polyethylene with other polyethylenes. Schellenberg, J.; Fienhold, G. Sep 1, 1998 3703
Free volume, mobility, and structural relaxations in poly(ethylene oxide)/poly(methyl methacrylate) blends. Wastlund, C.; Schmidt, M.; Schantz, S.; Maurer, F.H.J. Aug 1, 1998 6017
Cold molecules make long-awaited debut. Weiss, P. May 30, 1998 507
Compatibility in binary blends of thermotropic liquid crystal polymers. Stachowski, M.J.; DiBenedetto, A.T. May 1, 1998 4038
Molecules shuttle electrons to and fro. Wu, Corinna Brief Article Dec 13, 1997 402
Polystyrene. Nyden, Marc R.; Coley, Terry R.; Mumby, Stephen Sep 1, 1997 2207
Models for formation of supermolecular oligomeric liquid structures: theory amd experiment. Arinstein, A.E.; Mezhikovskii, S.M. Aug 1, 1997 5308
Pumping the fizz into simulations. Peterson, Ivars Brief Article Jan 18, 1997 326
Molecular dynamics of polybenzimidazole and contributions from chaos. Iwamoto, N. Jul 15, 1994 3450
Lab-made catalysts increase chiral yields. Pennisi, Elizabeth Brief Article Jan 2, 1993 347
Computer charts path of diffusing molecules. Pennisi, Elizabeth Aug 29, 1992 773
Synchrotron radiation has research potential in all chemical areas. Hitchcock, Adam P. Apr 1, 1992 3588
Split hydrogen bond allows water to flow. Pennisi, Elizabeth Nov 30, 1991 444
Probing a trapped molecule's dynamics. Peterson, Ivars Jan 19, 1991 390
Laser spotlights molecular choreography. Amato, I. Mar 3, 1990 618
Splat prints of floppy molecules. Jul 15, 1989 234
Computing the way a liquid drips. Peterson, Ivars Jul 9, 1988 739

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