Search Result "MM-PB/GBSA"
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
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
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
Exploring Interaction of TNF and Orthopoxviral CrmB Protein by Surface Plasmon Resonance and Free Energy Calculation
Journal: Protein & Peptide Letters
Volume: 21 Issue: 12 Year: 2014 Page: 1273-1281
Author(s): Nikita V. Ivanisenko,Tatiana V. Tregubchak,Olga V. Saik,Vladimir A. Ivanisenko,Sergei N. Shchelkunov
Structure-Based Virtual Screening
Ebook: In Silico Lead Discovery
Volume: 1 Year: 2011
Author(s): Olivier Sperandio,Bruno O. Villoutreix,Maria A. Miteva
Doi: 10.2174/978160805142711101010020
Molecular Insight into the Inhibitory Mechanism of Galangin Towards Human Cytochrome P450 1A2. A Modeling Study
Journal: Letters in Drug Design & Discovery
Volume: 8 Issue: 3 Year: 2011 Page: 216-222
Author(s): Yunyun Chen, Guo-Wen Chen, Hai-Bin Luo
Understanding the Action of Indolizines as Biologically Active Moieties: A Molecular Dynamics Study
Journal: Current Computer-Aided Drug Design
Volume: 13 Issue: 1 Year: 2017 Page: 22-29
Author(s): Beata Szefler, Przemyslaw Czelen, Mircea V. Diudea
Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations
Journal: Current Medicinal Chemistry
Volume: 26 Issue: 42 Year: 2019 Page: 7598-7622
Author(s): Xiao Hu,Irene Maffucci,Alessandro Contini
The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations
Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 5 Year: 2021 Page: 655-665
Author(s): Ting Wang,Yaquan Liu,Xuming Zhuang,Feng Luan,Chunyan Zhao
In silico Mutagenesis and Modeling of Decoy Peptides Targeting CIB1 toObscure its Role in Triple-negative Breast Cancer Progression
Journal: Current Pharmaceutical Design
Volume: 29 Issue: 8 Year: 2023 Page: 630-638
Author(s):