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

Mini-Review Article

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 Protein−Ligand 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

Review Article

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

Review Article

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

Review Article

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

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