Search Result "QM-based protein-ligand binding energies"
Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4674-4686
Author(s): R.S. Rathore,M. Sumakanth,M. Siva Reddy,P. Reddanna,Allam Appa Rao,Mark D. Erion,M.R. Reddy
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2293-2307
Author(s): Ting Fu,Zhong Jin,Zhilong Xiu,Guohui Li
Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation:A Tool for Structure-Based Drug Design and Discovery
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 22 Issue: 8 Year: 2022 Page: 1096-1107
Author(s): Vivek K. Vyas,Prajakta U. Kulkarni
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2663-2680
Author(s): Alejandro Crespo,Agustina Rodriguez-Granillo,Victoria T. Lim
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
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
Proteochemometrics for the Prediction of Binding to the MHC Proteins
Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 1 Year: 2017 Page: 2-9
Author(s): Ventsislav Yordanov,Ivan Dimitrov,Irini Doytchinova
Specific Noncovalent Interactions at Protein-Ligand Interface: Implications for Rational Drug Design
Journal: Current Medicinal Chemistry
Volume: 19 Issue: 2 Year: 2012 Page: 226-238
Author(s): P. Zhou, J. Huang, F. Tian
Effects of the Protonation State of the Catalytic Residues and Ligands Upon Binding and Recognition in Targeted Proteins of HIV-1 and Influenza Viruses
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 Year: 2013 Page: 4276-4290
Author(s): Nadtanet Nunthaboot, Thanyada Rungrotmongkol, Ornjira Aruksakunwong, Supot Hannongbua
Docking Modes of BB-3497 into the PDF Active Site â A Comparison of the Pure MM and QM/MM Based Docking Strategies
Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 4 Year: 2014 Page: 315-326
Author(s): Tripti Kumari,Upasana Issar,Rita Kakkar