Search Result "semi-empirical quantum mechanical program"
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
A Perspective on Quantum Mechanics Calculations in ADMET Predictions
Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner
A Review of Density Functional Theory Quantum Mechanics as Applied to Pharmaceutically Relevant Systems
Journal: Current Computer-Aided Drug Design
Volume: 3 Issue: 4 Year: 2007 Page: 290-296
Author(s): Shenna M. LaPointe, Donald F. Weaver
Quantum Chemistry in Drug Design: Density Function Theory (DFT) and Other Quantum Mechanics (QM)-related Approaches
Ebook: Applied Computer-Aided Drug Design: Models and Methods
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010010
Quantum Mechanical (QM) Calculations Applied to ADMET Drug Prediction: A Review
Journal: Current Drug Metabolism
Volume: 18 Issue: 6 Year: 2017 Page: 511-526
Author(s): E. F. Silva-Júnior,T. M. Aquino,J. X. Araújo-Júnior
Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties
Journal: Nanoscience & Nanotechnology-Asia
Volume: 1 Issue: 1 Year: 2011 Page: 53-58
Author(s): Agnieszka Gajewicz, Tomasz Puzyn, Bakhtiyor Rasulev, Danuta Leszczynska, Jerzy Leszczynski
Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 3 Year: 2013 Page: 396-401
Author(s): Yohsuke Hagiwara,Kazuki Ohno,Masaya Orita,Ryota Koga,Toshio Endo,Yutaka Akiyama,Masakazu Sekijima
Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions
Journal: Current Organic Chemistry
Volume: 15 Issue: 2 Year: 2011 Page: 3555-3565
Author(s): Bernard Silvi, Peter Reinhardt
Development, Validation, and Applications of Anisotropic Polarizable Molecular Mechanics to Study Ligand and Drug-Receptor Interactions
Journal: Current Pharmaceutical Design
Volume: 12 Issue: 1 Year: 2006 Page: 2121-2158
Author(s): Nohad Gresh
How Do Rotameric Conformations Influence the Time-Resolved Fluorescence of Tryptophan in Proteins? A Perspective Based on Molecular Modeling and Quantum Chemistry
Journal: Current Protein & Peptide Science
Volume: 9 Issue: 5 Year: 2008 Page: 427-446
Author(s): Samuel L.C. Moors, Abel Jonckheer, Marc De Maeyer, Yves Engelborghs, Arnout Ceulemans