Search Result "Molecular simulation studies"


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

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

Applications of Docking and Molecular Dynamic Studies on the Search for New Drugs Against the Biological Warfare Agents Bacillus anthracis and Yersinia pestis

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 4 Year: 2013 Page: 507-517
Author(s): Tanos Celmar Costa França,Ana Paula Guimarães,Wilian Augusto Cortopassi,Aline Alves Oliveira,Teodorico Castro Ramalho

Molecular Simulation to Investigate the Cofactor Specificity for Pichia stipitis Xylose Reductase

Journal: Medicinal Chemistry
Volume: 9 Issue: 7 Year: 2013 Page: 985-992
Author(s): Xiao-Le Xia,Shan Cong,Xiao-Rong Weng,Jin-Hua Chen,Jing-Fang Wang,Kuo-Chen Chou

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

Protonation States in Molecular Dynamics Simulations of Peptide Folding and Binding

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 Year: 2013 Page: 4173-4181
Author(s): Avraham Ben- Shimon, Deborah E. Shalev, Masha Y. Niv

Dynamic Function of the Alkyl Spacer of Acetogenins as Potent Inhibitors of Mitochondrial Complex I. A Molecular Dynamics Simulation Approach

Journal: Medicinal Chemistry
Volume: 9 Issue: 7 Year: 2013 Page: 926-937
Author(s): José Abel Bombasaro,Exequiel Ernesto Barrera Guisasola,Marcelo Fabricio Masman,Miguel Angel Zamora,Ana María Rodríguez

Molecular Modeling and Simulation of Membrane Lipid-Mediated Effects on GPCRs

Journal: Current Medicinal Chemistry
Volume: 20 Issue: 1 Year: 2013 Page: 22-38
Author(s): S.K. Sadiq,R. Guixa-Gonzalez,E. Dainese,M. Pastor,G. De Fabritiis,J. Selent

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

Role of Bivalent Cations in Structural Stabilities of New Drug Targets ——Vacciniarelated Kinases (VRK) from Molecular Dynamics Simulations

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2269-2281
Author(s): Ting Fu,Hong Ren,Jiajing Zhang,Pengyu Ren,Istvan Enyedy,Guohui Li

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