Search Result "RESP (restrained electrostatic potential)"
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
Molecular Modeling and Virtual Screening Approach to Discover Potential Antileishmanial Inhibitors Against Ornithine Decarboxylase
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 10 Year: 2016 Page: 813-823
Author(s): Rajan Kumar Pandey,Priyanka Prajapati,Sukriti Goyal,Abhinav Grover,Vijay Kumar Prajapati
Computer-aided Identification of Novel DprE1 Inhibitors as Potential Anti-TB Lead Compounds: A Hybrid Virtual-screening and Molecular Dynamics Approach
Journal: Letters in Drug Design & Discovery
Volume: 12 Issue: 4 Year: 2015 Page: 302-313
Author(s): Yushir Maharaj,Soumendranath Bhakat,Mahmoud E. S. Soliman
Inhibitor and Substrate Binding by New Delhi metallo-beta-lactamase-1: A Molecular Dynamics Studies
Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 3 Year: 2014 Page: 197-204
Author(s): Yeng-Tseng Wang,Chi-Yu Lu,Tzyh-Chyuan Hour,Tian-Lu Cheng
In Silico Screening for Potent Inhibitors against the NS3/4A Protease of Hepatitis C Virus
Journal: Current Pharmaceutical Design
Volume: 20 Issue: 21 Year: 2014 Page: 3465-3477
Author(s): Arthitaya Meeprasert,Thanyada Rungrotmongkol,Mai Suan Li,Supot Hannongbua
Scoring Functions for Prediction of Protein-Ligand Interactions
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2174-2182
Author(s): Jui-Chih Wang,Jung-Hsin Lin
Biomolecular Simulations of Metalloenzymes: Strategies to Tackle the Missing Parameter Problem
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 254-262
Author(s): Alexandra T.P. Carvalho
Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations
Journal: Current Physical Chemistry
Volume: 4 Issue: 2 Year: 2014 Page: 151-172
Author(s): Marta L.S. Batista,Joao A.P. Coutinho,Jose R.B. Gomes
In Silico Identification of Irreversible Cathepsin B Inhibitors as Anti- Cancer Agents: Virtual Screening, Covalent Docking Analysis and Molecular Dynamics Simulations
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 18 Issue: 4 Year: 2015 Page: 399-410
Author(s): Mbatha Sbongile, Mahmoud E.S. Soliman
Molecular Dynamics Simulation and DFT Study to Predict the Refractive Index of Intermediates in the Paal-Knorr Pyrrole Synthesis
Journal: Letters in Organic Chemistry
Volume: 14 Issue: 2 Year: 2017 Page: 120-127
Author(s): Mohsen Sargolzaei,Esmaiel Soleimani,Mahdi Afshar