Search Result "CHARMm"


Protein Interactions, Hydration and Solvation Structure in Osmolyte Solutions: Lysozyme in Free Amino Acids Solutions

Journal: Current Physical Chemistry
Volume: 4 Issue: 2 Year: 2014 Page: 202-215
Author(s): Abdoul Rahim,K. J. Jalkanen

Molecular Mechanics

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3281-3292
Author(s): Kenno Vanommeslaeghe,Olgun Guvench,Alexander D. MacKerell Jr.

Simulation Modeling of Supported Lipid Membranes – A Review

Journal: Current Topics in Medicinal Chemistry
Volume: 14 Issue: 5 Year: 2014 Page: 617-623
Author(s): Michael Hirtz,Naresh Kumar,Lifeng Chi

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Sodium-Assisted Formation of Binding and Traverse Conformations of the Substrate in a Neurotransmitter Sodium Symporter Model

Journal: Current Drug Discovery Technologies
Volume: 11 Issue: 3 Year: 2014 Page: 227-233
Author(s): Agnes Simon,Akos Bencsura,Laszlo Heja,Csaba Magyar,Julianna Kardos

QM/MM Modelling of Drug-Metabolizing Enzymes

Journal: Current Topics in Medicinal Chemistry
Volume: 14 Issue: 11 Year: 2014 Page: 1339-1347
Author(s): Richard Lonsdale,Adrian J. Mulholland

Virtual Screening Against M. tuberculosis 7,8-Diaminopelargonic Acid Synthase (MtbBioA) and In Silico Toxicity Evaluation of Top Hits

Journal: Current Enzyme Inhibition
Volume: 10 Issue: 2 Year: 2014 Page: 105-112
Author(s): Junie Billones,Maria C. Carrillo,Voltaire Organo,Stephani J. Macalino,Inno Emnacen,Jamie B. Sy

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

Journal: Current Physical Chemistry
Volume: 4 Issue: 2 Year: 2014 Page: 151-172
Author(s): Marta L.S. Batista,Joao A.P. Coutinho,Jose R.B. Gomes

Discovery of Novel NAMPT Inhibitors Based on Pharmacophore Modeling and Virtual Screening Techniques

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 17 Issue: 10 Year: 2014 Page: 868-878
Author(s): Qianying Yi,Lu Zhou,Xin Shao,Taijin Wang,Guangkai Bao,Huanhuan Shi,Suwen Zhou,Xiaoli Li,Yahui Tian

The Docking Based 3D-QSAR Studies on Isoindolinone Derived Inhibitors of p53-MDM2 Binding

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 1 Year: 2014 Page: 50-58
Author(s): Huazhou Ying,Chunlei Wu,Chunqi Hu

Inhibitors of HIV-Protease from Computational Design. A History of Theory and Synthesis Still to be Fully Appreciated

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 21 Year: 2014 Page: 3398-3411
Author(s): Federico Berti,Vladimir Frecer,Stanislav Miertus

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