Search Result "MD simulations"


Investigation Binding Patterns of Human Carboxylesterase I (hCES I) with Broad Substrates by MD Simulations

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 1 Year: 2013 Page: 1222-1233
Author(s): Huiying Chu, Hanyi Min, Mingbo Zhang, Hujun Shen, Guohui Li

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

Insight into the Binding Mode between HIV-1 Integrase and Pyrimidone Analogue Inhibitors with MD Simulation and 3D-QSAR

Journal: Medicinal Chemistry
Volume: 9 Issue: 3 Year: 2013 Page: 420-433
Author(s): Songyao Ma,Wei Ye,Dingjue Ji,Hai-Feng Chen

Mapping Myeloperoxidase to Identify its Promiscuity Properties Using Docking and Molecular Dynamics Simulations

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2204-2215
Author(s): LA Ramirez-Duran,MC Rosales-Hernandez,Maricarmen Hernandez-Rodriguez,Jessica Elena Mendieta-Wejebe,Jose Trujillo-Ferrara,Jose Correa-Basurto

In Silico Study of Desmosdumotin as an Anticancer Agent: Homology Modeling, Docking and Molecular Dynamics Simulation Approach

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 13 Issue: 10 Year: 2013 Page: 1636-1644
Author(s): Changdev G. Gadhe,Gugan Kothandan,Seung Joo Cho

Structural Basis for Binding of Aurora-AG198N- INCENP Complex: MD Simulations and Free Energy Calculations

Journal: Protein & Peptide Letters
Volume: 20 Issue: 1 Year: 2013 Page: 1246-1256
Author(s): Karunakar Tanneeru, Lalitha Guruprasad

Drug Design Benefits from Molecular Dynamics: Some Examples

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 4 Year: 2013 Page: 532-546
Author(s): Ji-Long Zhang,Qing-Chuan Zheng,Wen-Ting Chu,Hong-Xing Zhang

Resolving Differences in Substrate Specificities between Human and Parasite Phosphoribosyltransferases via Analysis of Functional Groups of Substrates and Receptors

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 Year: 2013 Page: 4226-4240
Author(s): Zofia Gasik, David Shugar, Jan M. Antosiewicz

Atomistic Simulations of Ultrashort Pulsed Laser Ablation of Polycrystalline Diamond

Journal: Current Nanoscience
Volume: 9 Issue: 6 Year: 2013 Page: 804-811
Author(s): Z. Q. Li,J. Wang,T. Sun

o-Alkylselenenylated Benzoic Acid Accesses Several Sites in Serum Albumin According to Fluorescence Studies, Raman Spectroscopy and Theoretical Simulations

Journal: Protein & Peptide Letters
Volume: 20 Issue: 6 Year: 2013 Page: 705-714
Author(s): Federico Martinez-Ramos, Yadira Fonseca-Sabater, Marvin A. Soriano-Ursua, Eduardo Torres, Martha C. Rosales-Hernandez, Jose G. Trujillo-Ferrara, Luis E. Tolentino-Lopez, Ilizaliturri-Flores Ian, Jose Correa-Basurto

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