Search Result "NVT"


Study on the Relationship Between Cyclodextrin Glycosyltransferase Thermostability and Salt Bridge Formation by Molecular Dynamics Simulation

Journal: Protein & Peptide Letters
Volume: 17 Issue: 1 Year: 2010 Page: 1403-1411
Author(s): Yi Fu, Yanrui Ding, Zhiguo Wang, Jun Sun, Wei Fang, Wenbo Xu

Fullerodendrimers: Photophysical Properties and Applications

Journal: Current Physical Chemistry
Volume: 1 Issue: 3 Year: 2011 Page: 195-215
Author(s): Ruben Caballero, Jean-Francois Nierengarten

Research Article

DFT, FMO, ESP, Molecular Docking and Molecular Dynamics Simulationsof Bis-2-(2-Phenethyl)Chromone as a Potential PPAR Agonist

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 7 Year: 2023 Page: 678-687
Author(s):

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

Low Energy, Low Latency and High Speed Array Divider Circuit Using a Shannon Theorem Based Adder Cell

Journal: Recent Patents on Nanotechnology
Volume: 3 Issue: 1 Year: 2009 Page: 61-72
Author(s): Chinnaiyan Senthilpari, Krishnamoorthy Diwakar, Ajay K. Singh

Review Article

Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 3 Year: 2017 Page: 3296-3307
Author(s): Talambedu Usha,Dhivya Shanmugarajan,Arvind Kumar Goyal,Chinaga Suresh Kumar,Sushil Kumar Middha

Research Article open access plus

The Potential Roles of Ficus carica Extract in the Management of COVID-19Viral Infections: A Computer-aided Drug Design Study

Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 6 Year: 2024 Page: 974-987
Author(s): Mahmoud A. El Hassab,Mohammed A. S. Abourehab,Ashwag S. Alanazi,Wagdy M. Eldehna,Fotouh R. Mansour

Research Article

3,4-Dihydropyrimidin-2(1H)-one C5 Amides as Inhibitors of T NFα Production: Synthesis, Biological Evaluation and Molecular Modeling

Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 8 Year: 2017 Page: 885-897
Author(s): Ahmad Ebadi,Mehdi Khoshneviszadeh,Katayoun Javidnia,Mohammad Hossein Ghahremani,Omidreza Firuzi,Ramin Miri

Research Article

Docking, Molecular Dynamics Simulation and Synthesis of New Fenobam Analogues as mGlu5 Receptor Antagonists

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 9 Year: 2016 Page: 764-770
Author(s): Abdollah Javidan,Mohammad Javad Taghizadeh,Seyed Ayoub Hosseini,Maryam Iman,Rahim Jafari

Investigating the Contributions of Residues to Dipeptidyl Peptidase-IV Inhibitor Binding by Molecular Dynamics Simulation

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 7 Year: 2014 Page: 886-893
Author(s): Mengyuan Liu, Xun Sun, Xian Zhao

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