Search Result "MD simulations"


Review Article

Current Tools and Methods in Molecular Dynamics (MD) Simulations for Drug Design

Journal: Current Medicinal Chemistry
Volume: 23 Issue: 34 Year: 2016 Page: 3909-3924
Author(s): Maricarmen Hernández-Rodríguez,Martha C. Rosales-Hernández,Jessica E. Mendieta-Wejebe,Marlet Martínez-Archundia,José Correa Basurto

Identification of Potential MEK1 Inhibitors by Pharmacophore-based Virtual Screening and MD Simulations

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 7 Year: 2014 Page: 894-907
Author(s): Huanhuan Shi, Lu Zhou, Guangkai Bao, Qianying Yi, Suwen Zhou, Yahui Tian, Xiaoli Li

Research Article

High-resolution MD Simulation Studies to Get Mechanistic Insights into the Urea-induced Denaturation of Human Sphingosine Kinase 1

Journal: Current Topics in Medicinal Chemistry
Volume: 21 Issue: 3 Year: 2021 Page: 2839-2850
Author(s): Faez Iqbal Khan,Shahid Ali,Wenjing Chen,Farah Anjum,Alaa Shafie,Md. Imtaiyaz Hassan,Dakun Lai

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

Research Article

Characterization of Atomic Surface Roughness in Nanometric Machining Molecular Dynamics (MD) Simulations

Journal: Current Nanoscience
Volume: 13 Issue: 1 Year: 2017 Page: 31-39
Author(s): Akinjide Olufemi Oluwajobi,Xun Chen

An Antiparallel ß-Sheet And A ß-Turn Characterize The Structure Of Antiviral Hiv-1 Peptide T140, As Revealed By 2d Nmr And Md Simulations.

Journal: Protein & Peptide Letters
Volume: 10 Issue: 4 Year: 2003 Page: 346-360
Author(s): Savita Tauro, Evans Coutinho, Sudha Srivastava

Research Article

Molecular Dynamics (MD) Simulation of Multi-pass Nanometric Machining – The Effect of Machining Conditions

Journal: Current Nanoscience
Volume: 13 Issue: 1 Year: 2017 Page: 21-30
Author(s): Akinjide Olufemi Oluwajobi,Xun Chen

Molecular Dynamics Simulation for Ligand-Receptor Studies. Carbohydrates Interactions in Aqueous Solutions

Journal: Current Pharmaceutical Design
Volume: 8 Issue: 1 Year: 2002 Page: 1579-1604
Author(s): J. Raul Grigera

Molecular Dynamics Simulation in RNA Interference

Journal: Current Medicinal Chemistry
Volume: 21 Issue: 17 Year: 2014 Page: 1968-1975
Author(s): Xia Wang,Yonghua Wang,Lei Zheng,Jianxin Chen

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

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