Search Result "forcefields"


The Fundamentals of Molecular Simulations

Ebook: A Journey Through Water: A Scientific Exploration of The Most Anomalous Liquid on Earth

Volume: 1 Year: 2017
Author(s): Jestin Baby Mandumpal
Doi: 10.2174/9781681084237117010006
Research Article

Potential Aromatase Inhibitors from Centella asiatica with Non-synonymousSNPS - A Computational Approach

Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 4 Year: 2024 Page: 341-358
Author(s): Sheshadri S Temkar,Dhrithi Jayasimha Mallur,Deepak Ishwara Shivaprakash,Benedict Paul C

Research Article

Molecular Dynamics Simulations of Glycyrrhizic Acid Aggregates as Drug-Carriers for Paclitaxel

Journal: Current Drug Delivery
Volume: 16 Issue: 7 Year: 2019 Page: 618-627
Author(s): Mumtaz Hussain

Multiscale Molecular Dynamics of Protein Aggregation

Journal: Current Protein & Peptide Science
Volume: 12 Issue: 3 Year: 2011 Page: 221-234
Author(s): Cesar L. Avila, Nils J. D. Drechsel, Raul Alcantara, Jordi Villa-Freixa

Research Article

Design, Synthesis and Anticancer Activity of New Thiazole-Tetrazole or Triazole Hybrid Glycosides Targeting CDK-2 via Structure-Based Virtual Screening

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 19 Issue: 1 Year: 2019 Page: 933-948
Author(s): Asmaa F. Kassem,Eman M. H. Abbas,Dina S. El-Kady,Hanem M. Awad,Wael A. El-Sayed

Recent Progress in Molecular Dynamics Simulations of Dihydrofolate Reductase

Journal: Current Enzyme Inhibition
Volume: 8 Issue: 2 Year: 2012 Page: 140-149
Author(s): John E. Kerrigan,Emine Ercikan Abali,Joseph R. Bertino

Computational Modeling of Environmentally Responsive Hydrogels (ERH) for Drug Delivery System

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 1 Year: 2013 Page: 76-82
Author(s): P.K. Krishnan Namboori,U.P. Ranjini,Asha A. Manakadan,Anila Jose,K.S. Silvipriya,N. Belzik,O.M. Deepak

A First QSAR Model for Galectin-3 Glycomimetic Inhibitors Based on 3D Docked Structures

Journal: Medicinal Chemistry
Volume: 2 Issue: 5 Year: 2006 Page: 481-489
Author(s): Suzanne Sirois, Denis Giguere, Rene Roy

Inhibitors of HIV-Protease from Computational Design. A History of Theory and Synthesis Still to be Fully Appreciated

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 21 Year: 2014 Page: 3398-3411
Author(s): Federico Berti,Vladimir Frecer,Stanislav Miertus

Rational Drug Design for Identifying Novel Multi-target Inhibitors for Hepatocellular Carcinoma

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 12 Issue: 9 Year: 2012 Page: 1088-1097
Author(s): Ahmed Temirak,Mona Abdulla,Mahmoud Elhefnawi

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