Search Result "Metadynamics"


Protein Folding and Ligand-Enzyme Binding from Bias-Exchange Metadynamics Simulations

Journal: Current Physical Chemistry
Volume: 2 Issue: 1 Year: 2012 Page: 79-91
Author(s): Fahimeh Baftizadeh, Pilar Cossio, Fabio Pietrucci, Alessandro Laio

Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides

Journal: Current Computer-Aided Drug Design
Volume: 11 Issue: 3 Year: 2015 Page: 237-244
Author(s): Vytautas Raškevičius,Visvaldas Kairys

High Temperature Unfolding Simulations of a Single-stranded DNA i-Motif

Journal: Current Physical Chemistry
Volume: 2 Issue: 1 Year: 2012 Page: 115-123
Author(s): Jens Smiatek, Dongsheng Liu, Andreas Heuer

Review Article

Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2626-2641
Author(s): Alex Dickson,Pratyush Tiwary,Harish Vashisth

Physical Insights into Permeation of and Resistance to Antibiotics in Bacteria

Journal: Current Drug Targets
Volume: 9 Issue: 9 Year: 2008 Page: 779-788
Author(s): Matteo Ceccarelli, Paolo Ruggerone

New Insights in Protein Kinase Conformational Dynamics

Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 17 Year: 2012 Page: 1889-1895
Author(s): Giorgio Saladino,Francesco Luigi Gervasio

Current Frontiers

Computer-Aided Drug Discovery (CADD) Approaches for the Management of Neuropathic Pain

Journal: Current Topics in Medicinal Chemistry
Volume: 21 Issue: 32 Year: 2021 Page: 2856-2868
Author(s): Muthusamy Ramesh,Arunachalam Muthuraman

Research Article open access plus

Decoding Corticotropin-Releasing Factor Receptor Type 1 Crystal Structures

Journal: Current Molecular Pharmacology
Volume: 10 Issue: 4 Year: 2017 Page: 334-344
Author(s): Andrew S. Dore,Andrea Bortolato,Kaspar Hollenstein,Robert K.Y. Cheng,Randy J. Read,Fiona H. Marshall

Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery

Ebook: Frontiers in Computational Chemistry
Volume: 6 Year: 2022
Author(s):
Doi: 10.2174/9789815036848122060004

The Conformational Free Energy of Carbohydrates

Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 256-262
Author(s): Michelle M. Kuttel

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