Search Result "MM-PB/GBSA"


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

Research Article

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

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

Research Article

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):

Research Article

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

Research Article

Design, Synthesis, Molecular Docking, Dynamics and in vitro Evaluation of Novel2-substituted-1-hydroxyethane-1, 1-bis(phosphonic acid) Derivatives as HumanFarnesyl Pyrophosphate Synthase Inhibitors with Expected Anticancer Activity

Journal: Current Pharmaceutical Design
Volume: 29 Issue: 0 Year: 2023 Page: 1-12
Author(s): Mohammed A. Khedr,Wafaa A. Zaghary,Reem I. Al-Wabli,Maha S. Almutairi

Research Article

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

Review Article

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Journal: Current Medicinal Chemistry
Volume: 26 Issue: 4 Year: 2019 Page: 7598-7622
Author(s): Xiao Hu,Irene Maffucci,Alessandro Contini

Molecular Dynamics Applied to Discover Antiviral Agents

Ebook: Frontiers in Computational Chemistry

Volume: 6 Year: 2022
Author(s): Igor José dos Santos Nascimento
Doi: 10.2174/9789815036848122060005

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