Search Result "hartree-fock ab initio quantum"


Review Article

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

GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 18 Year: 2012 Page: 2013-2033
Author(s): Yuri Alexeev,Michael P. Mazanetz,Osamu Ichihara,Dmitri G. Fedorov

From Relative to Absolute Configuration of Complex Natural Products: Interplay Between NMR, ECD, VCD, and ORD Assisted by ab initio Calculations

Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1612-1628
Author(s): Ana G. Petrovic, Armando Navarro-Vazquez, Jose Lorenzo Alonso-Gomez

Synthesis and Reactions of β-Oxophosphoranes / Ylides Containing a Cyclic or Acyclic P-Moiety

Journal: Current Organic Chemistry
Volume: 8 Issue: 1 Year: 2004 Page: 1245-1261
Author(s): Gyorgy Keglevich, Henrietta Forintos, Tamas Kortvelyesi

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3293-3302
Author(s): Richard A. Bryce,Ian H. Hillier

Structural and IR-Spectroscopic Elucidation of Dipeptide L-Threonyl-LMethionine in Solid State

Journal: Protein & Peptide Letters
Volume: 16 Issue: 1 Year: 2009 Page: 1277-1280
Author(s): A. G. Chapkanov, S. Y. Zareva

Ab Initio and DFT Study of Chinesin I and Chinesin II

Journal: Current Physical Chemistry
Volume: 5 Issue: 4 Year: 2015 Page: 274-293
Author(s): Liliana Mammino

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

Research Article

QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 1 Year: 2020 Page: 6-16
Author(s): Daryoush Joudaki,Fatemeh Shafiei

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

Previous   Next

Go To   Results 1 - 1 of 88

Apply Filters

Volume Years
Article Type
    Publication Title
    Subject Title

Content Type


Ads
© 2024 Bentham Science Publishers | Privacy Policy