Search Result "MM GB/PBSA"
Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions
Ebook: Frontiers in Computational Chemistry
Volume: 1 Year: 2015
Author(s): Irene Maffucci,Alessandro Contini
Doi: 10.2174/9781608058648115010005
Exploring the Molecular Mechanisms of 17β-HSD5-induced Carcinogenicity of Catha edulis via Molecular Modeling Approach
Journal: Medicinal Chemistry
Volume: 17 Issue: 4 Year: 2021 Page: 418-428
Author(s): Maria Saeed,Sajda Ashraf,Rashad Alsanosi,Hassan A. Alhazmi,Mohammed AlBratty,Asim Najmi,Asaad Khalid,Zaheer Ul-Haq
Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations
Journal: Current Computer-Aided Drug Design
Volume: 11 Issue: 2 Year: 2015 Page: 124-136
Author(s): Luis Coronel,Jose M. Granadino-Roldán,Marta Pinto,Maria S. Tomas,Maria D. Pujol,Jaime Rubio-Martinez
Development of Anti-HIV Activity Models of Lysine Sulfonamide Analogs: A QSAR Perspective
Journal: Current Computer-Aided Drug Design
Volume: 8 Issue: 1 Year: 2012 Page: 70-82
Author(s): Rajagopalan Muthukumaran, Balasubramanian Sangeetha, Ramaswamy Amutha, Premendu P. Mathur
GAMESS As a Free Quantum-Mechanical Platform for Drug Research
Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 18 Year: 2012 Page: 2013-2033
Author(s): Yuri Alexeev,Michael P. Mazanetz,Osamu Ichihara,Dmitri G. Fedorov
Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 1 Year: 2013 Page: 118-129
Author(s): Pathik S. Brahmkshatriya,Petr Dobes,Jindrich Fanfrlik,Jan Rezac,Kamil Paruch,Agnieszka Bronowska,Martin LepsÃk,Pavel Hobza
Atomistic Models for Free Energy Evaluation of Drug Binding to Membrane Proteins
Journal: Current Medicinal Chemistry
Volume: 18 Issue: 1 Year: 2011 Page: 2601-2611
Author(s): S. Durdagi, C. Zhao, J. E. Cuervo, S. Y. Noskov
Recent Advances in ProteinâLigand Interactions: Molecular Dynamics Simulations and Binding Free Energy
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 4 Year: 2013 Page: 518-531
Author(s): Kshatresh Dutta Dubey,Rakesh Kumar Tiwari,Rajendra Prasad Ojha
Insights Into Resveratrol as an Inhibitor Against Aβ1-42 Peptide Aggregation:A Molecular Dynamics Simulation Study
Journal: Current Chemical Biology
Volume: 17 Issue: 1 Year: 2023 Page: 67-78
Author(s): Venkata Satish Kumar Mattaparthi
Preferential Formulation of Second Generation Antipsychotic Asenapine as Inclusion Complex with Sulphobutylether-βCD (Captisol): In vitro and In vivo Evaluation
Journal: Current Drug Delivery
Volume: 15 Issue: 4 Year: 2018 Page: 520-531
Author(s): Juilee A. Kulkarni,Amelia M. Avachat,Charul M. Avachat,Rohan Pradhan,Tushar S. Suryawanshi,Ejazuddin M. Khan,Elvis A. F. Martis,Evans C. Coutinho,Subhash Padhye