Search Result "implicit solvent methods"


Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 1. The Theory

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3338-3359
Author(s): Nathanael Weill,Eric Therrien,Valerie Campagna-Slater,Nicolas Moitessier

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3293-3302
Author(s): Richard A. Bryce,Ian H. Hillier

Conformational Sampling Techniques

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3303-3313
Author(s): Marcus P. D. Hatfield,Sandor Lovas

A Three-Step Conversion of Phenyl-1H-phosphinic Acid to Dialkyl Phenylphosphonates Including Two Microwave-Assisted Direct Esterification Steps

Journal: Current Organic Synthesis
Volume: 11 Issue: 5 Year: 2014 Page: 767-772
Author(s): Nora Zsuzsa Kiss,Zoltan Mucsi,Eva Bottger,Laszlo Drahos,Gyorgy Keglevich

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.

Solvation Models: Theory and Validation

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3266-3280
Author(s): Enrico O. Purisima,Traian Sulea

Research Article

Amyloid Aggregation Inhibitory Mechanism of Arginine-rich D-peptides

Journal: Current Medicinal Chemistry
Volume: 21 Issue: 12 Year: 2014 Page: 1448-1457
Author(s): O.O. Olubiyi,D. Frenzel,D. Bartnik,J.M. Gluck,O. Brener,L. Nagel-Steger,S.A. Funke,D. Willbold,B. Strodel

Preparation of Supramolecular Hydrogels Containing Poloxamers and Methyl-β -cyclodextrin

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 7 Year: 2014 Page: 922-929
Author(s): Maria Joao Garcia, Joana Ruivo, Rita Oliveira, Ana Figueiras

Molecular Dynamics Simulation in RNA Interference

Journal: Current Medicinal Chemistry
Volume: 21 Issue: 17 Year: 2014 Page: 1968-1975
Author(s): Xia Wang,Yonghua Wang,Lei Zheng,Jianxin Chen

An Overview of the Synthesis of Phosphinates and Phosphinic Amides

Journal: Current Organic Chemistry
Volume: 18 Issue: 2 Year: 2014 Page: 2673-2690
Author(s): Nora Z. Kiss, Gyorgy Keglevich

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