Search Result "Umbrella Sampling/WHAM methods."
Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design
Ebook: New Developments in Medicinal Chemistry
Volume: 1 Year: 2010
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/978160805127411001010001
Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2617-2625
Author(s): Gerard MartÃnez-Rosell,Toni Giorgino,Matt J. Harvey,Gianni de Fabritiis
Phospholipid-Based Prodrugs for Drug Targeting in Inflammatory Bowel Disease: Computational Optimization and In-Vitro Correlation
Journal: Current Topics in Medicinal Chemistry
Volume: 16 Issue: 23 Year: 2016 Page: 2543-2548
Author(s): Arik Dahan,Shimon Ben-Shabat,Noa Cohen,Shahar Keinan,Igor Kurnikov,Aaron Aponick,Ellen M. Zimmermann
Structural Characterization of Amyloid β17-42 Dimer by Potential of Mean Force Analysis: Insights from Molecular Dynamics Simulations
Journal: Protein & Peptide Letters
Volume: 24 Issue: 7 Year: 2017 Page: 650-660
Author(s): Mary Dutta,Rajkalyan Chutia,Venkata Satish Kumar Mattaparthi
Post Processing of Protein-Compound Docking for Fragment-Based Drug Discovery (FBDD): In-Silico Structure-Based Drug Screening and Ligand-Binding Pose Prediction
Journal: Current Topics in Medicinal Chemistry
Volume: 10 Issue: 6 Year: 2010 Page: 680-694
Author(s): Yoshifumi Fukunishi
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
Generalized-Ensemble Algorithms for Protein Folding and Unfolding
Journal: Current Physical Chemistry
Volume: 2 Issue: 1 Year: 2012 Page: 92-106
Author(s): Yuko Okamoto
The Role of Patterned Hydrophilic Domains in Nanoparticle-Membrane Interactions
Journal: Current Nanoscience
Volume: 7 Issue: 5 Year: 2011 Page: 690-698
Author(s): Paraskevi Gkeka, Panagiotis Angelikopoulos
Malleability and Versatility of Cytochrome P450 Active Sites Studied by Molecular Simulations
Journal: Current Drug Metabolism
Volume: 13 Issue: 2 Year: 2012 Page: 190-196
Author(s): Chris Oostenbrink, Anita de Ruiter, Jozef Hritz, Nico Vermeulen