Search Result "molecularmechanics calculations"
Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070002
Towards the Integrative Theory of Alzheimerâs Disease: Linking MolecularMechanisms of Neurotoxicity, Beta-amyloid Biomarkers, and the Diagnosis
Journal: Current Alzheimer Research
Volume: 20 Issue: 6 Year: 2023 Page: 440-452
Author(s): Yaroslav I. Molkov,Maria V. Zaretskaia,Dmitry V. Zaretsky
From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods
Ebook: Frontiers in Computational Chemistry
Volume: 2 Year: 2015
Author(s): Rafik Karaman
Doi: 10.2174/9781608059782115020007
Computationally Designed Atovaquone Prodrugs Based on Bruices Enzyme Model
Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 1 Year: 2014 Page: 15-27
Author(s): Rafik Karaman,Beesan Fattash,Genarro Mecca,Maryam Bader
Bonds and Lone Pairs in Small Molecules: Introduction to Spartan
Ebook: Computer Based Projects for a Chemistry Curriculum
Volume: 1 Year: 2013
Author(s): Thomas J. Manning,Aurora P. Gramatges
Doi: 10.2174/9781608051939113010006
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2663-2680
Author(s): Alejandro Crespo,Agustina Rodriguez-Granillo,Victoria T. Lim
Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation:A Tool for Structure-Based Drug Design and Discovery
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 22 Issue: 8 Year: 2022 Page: 1096-1107
Author(s): Vivek K. Vyas,Prajakta U. Kulkarni
Recent Trends in Carbohydrate Modeling
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 3 Issue: 7 Year: 2003 Page: 713-717
Author(s): Jane Dannow Dyekjaer, Kjeld Rasmussen
Molecular Modeling Based Synthesis and Evaluation of In vitro Anticancer Activity of Indolyl Chalcones
Journal: Current Topics in Medicinal Chemistry
Volume: 15 Issue: 11 Year: 2015 Page: 1003-1012
Author(s): Rashmi Gaur,Dharmendra K. Yadav,Shiv Kumar,Mahendra P. Darokar,Feroz Khan,Rajendra Singh Bhakuni
Exploring Protein-Protein and Protein-Ligand Interactions in the Immune System using Molecular Dynamics and Continuum Electrostatics
Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 324-343
Author(s): Chris A. Kieslich,Phanourios Tamamis,Ronald D. Gorham Jr.,Aliana Lopez de Victoria,Noriko U. Sausman,Georgios Archontis,Dimitrios Morikis