Search Result "QM/MM-MD"
An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells
Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 223-252
Author(s): Jose G. S. Canchaya, Nelson C. Furtado, Carlton A. Taft
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
Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 4 Year: 2016 Page: 334-344
Author(s): Alexandre A. de Castro,Melissa S. Caetano,Telles C. Silva,Daiana T. Mancini,Eduardo Pereira Rocha,Elaine F.F. da Cunha,Teodorico C. Ramalho
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
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
Computational Approaches in Evaluating the 5-HT Subtype Receptor Mechanism of Action for Developing Novel Chemical Entities
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070003
Alzheimer's Disease and β-secretase Inhibition: An Update with a Focuson Computer-aided Inhibitor Design
Journal: Current Drug Targets
Volume: 23 Issue: 3 Year: 2022 Page: 266-285
Author(s): Samuel C. Ugbaja,Isiaka A. Lawal,Hezekiel M. Kumalo,Monsurat M. Lawal
Towards a Better Understanding of Computational Models for Predicting DNA Methylation Effects at the Molecular Level
Journal: Current Topics in Medicinal Chemistry
Volume: 20 Issue: 10 Year: 2020 Page: 901-909
Author(s): Nathanael K. Proctor,Tugba Ertan-Bolelli,Kayhan Bolelli,Ethan W. Taylor,Norman H.L. Chiu,J. Phillip Bowen
Mathematical and Computational Techniques for Drug Discovery: Promises and Developments
Journal: Current Topics in Medicinal Chemistry
Volume: 18 Issue: 32 Year: 2018 Page: 2774-2799
Author(s): Krishnan Balasubramanian
First-Principles Modeling of Biological Systems and Structure-Based Drug-Design
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 1 Year: 2013 Page: 15-34
Author(s): Jacopo Sgrignani,Alessandra Magistrato