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Comparison of Functional Group Affinity Patterns From the Additive Versus Drude Polarizable Force Fields From the Site-Identification by Ligand Competitive Saturation (SILCS) Approach

Biophysical Journal - United States

doi 10.1016/j.bpj.2018.11.789

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Date

February 1, 2019

Authors

Himanshu Goel

Delin Sun Sun

Wenbo Yu

Alexander D. MacKerell

Publisher

Elsevier BV

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Comparison of Functional Group Affinity Patterns From the Additive Versus Drude Polarizable Force Fields From the Site-Identification by Ligand Competitive Saturation (SILCS) Approach

Biophysical Journal - United States

doi 10.1016/j.bpj.2018.11.789

Full Text

Abstract

Categories

Date

Authors

Publisher

Related search

Optimization of a BCL6 Inhibitor Using the Site-Identification by Ligand Competitive Saturation (SILCS)

Optimization of the Site-Identification by Ligand Competitive Saturation (SILCS) as an Accurate and Reliable Technique in Lead Optimization

Development of Small Molecule Inhibitors Targeting Clostridium Difficile Binary Toxin Using the Site-Identification by Ligand Competitive Saturation (SILCS) Method

Kirkwood-Buff Analysis of Aqueous N-Methylacetamide and Acetamide Solutions Modeled by the CHARMM Additive and Drude Polarizable Force Fields

Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable Force Field and Additive CHARMM36/CHARMM General Force Field (CGenFF)

Examining the Stability of Β-Sheets Using the Charmm Drude Polarizable Force Field

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator

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