Search Result "OPLSAA/L force field"

Review Article

Molecular Dynamics Simulations, Challenges and Opportunities: A Biologist’s Prospective

Journal: Current Protein & Peptide Science
Volume: 18 Issue: 11 Year: 2017 Page: 1163-1179
Author(s): Indu Kumari,Padmani Sandhu,Mushtaq Ahmed,Yusuf Akhter

Review Article

A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2577-2585
Author(s): Robert Abel,Lingle Wang,David L. Mobley,Richard A. Friesner

Review Article

Multiscale Molecular Simulations Applied to Nucleic Acid-Dendrimer Interactions Studies

Journal: Current Pharmaceutical Design
Volume: 23 Issue: 21 Year: 2017 Page: 3062-3075
Author(s): Valeria Márquez-Miranda,Ingrid Araya-Durán,Fernando Danilo González-Nilo

Pharmacophore Modeling and QSAR Analysis of Novel β-carboline Derivatives as Antitumor Agents

Journal: Letters in Drug Design & Discovery
Volume: 10 Issue: 7 Year: 2013 Page: 572-584
Author(s): Ravindra Kumar Chourasiya,A. Raghuram Rao,Ram Kishore Agrawal

Estimation of the Binding Free Energy by Linear Interaction Energy Models

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2012 Page: 551-561
Author(s): O. Nicolotti,M. Convertino,F. Leonetti,M. Catto,S. Cellamare,A. Carotti

Research Article

Development of Novel Selective Pharmacophore for Tankyrase Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 10 Year: 2017 Page: 1164-1175
Author(s): Xin Qiao,Ting Ran,Yan-Min Zhang,Jing Pan,Ling-Feng Yin,Wei-Neng Zhou,Lu Zhu,Jun-Nan Zhao,Hai-Chun Liu,Shuai Lu,Tao Lu,Ya-Dong Chen,Yu-Lei Jiang

QSAR and QM/MM Approaches Applied to Drug Metabolism Prediction

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2012 Page: 573-582
Author(s): R. C. Braga,C. H. Andrade

Conformational Diseases: Structural Studies of Aggregation of Polyglutamine Proteins

Journal: Current Computer-Aided Drug Design
Volume: 7 Issue: 1 Year: 2011 Page: 23-43
Author(s): Elena Papaleo, Gaetano Invernizzi

Novel Thiosemicarbazide Hybrids with Amino Acids and Peptides Against Hepatocellular Carcinoma: A Molecular Designing Approach Towards Multikinase Inhibitor

Journal: Current Computer-Aided Drug Design
Volume: 11 Issue: 3 Year: 2015 Page: 279-290
Author(s): Shinu Chacko,Subir Samanta

Research Article

In Silico Studies towards Enhancing the Anticancer Activity of Phytochemical Phloretin Against Cancer Drug Targets

Journal: Current Drug Therapy
Volume: 13 Issue: 2 Year: 2018 Page: 174-188
Author(s): Arokia Vijaya Anand Mariadoss,Anantha Krishnan Dhanabalan,Hemalatha Munusamy,Krishnasamy Gunasekaran,Ernest David

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