Search Result "Calculation chemistry"


Free Energy Perturbation Calculations on Glucosidase-Inhibitor Complexes

Journal: Medicinal Chemistry
Volume: 1 Issue: 5 Year: 2005 Page: 455-460
Author(s): F. M. Ruiz, J. R. Grigera

Free Energy Calculations for Cyclodextrin Inclusion Complexes

Journal: Current Organic Chemistry
Volume: 15 Issue: 6 Year: 2011 Page: 839-847
Author(s): Wen Sheng Cai, Teng Wang, Ying Zhe Liu, Peng Liu, Christophe Chipot, Xue Guang Shao

Research Article

MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry

Journal: Current Topics in Medicinal Chemistry
Volume: 20 Issue: 4 Year: 2020 Page: 305-317
Author(s): Paula Carracedo-Reboredo,Ramiro Corona,Mikel Martinez-Nunes,Carlos Fernandez-Lozano,Georgia Tsiliki,Haralambos Sarimveis,Eider Aranzamendi,Sonia Arrasate,Nuria Sotomayor,Esther Lete,Cristian Robert Munteanu,Humbert González-Díaz

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

Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts

Research Article

Silicon Prismanes: Calculation and Comparison of Heats of Formation

Journal: Recent Innovations in Chemical Engineering
Volume: 15 Issue: 4 Year: 2022 Page: 247-260
Author(s): Elena A. Zauer,Alexander B. Ershov

Medicinal Electrochemistry: Integration of Electrochemistry, Medicinal Chemistry and Computational Chemistry

Journal: Current Medicinal Chemistry
Volume: 21 Issue: 20 Year: 2014 Page: 2266-2275
Author(s): M.O. Almeida,V.G. Maltarollo,R.A. de Toledo,H. Shim,M.C. Santos,K.M. Honorio

Thirty Equations for General Chemistry

Ebook: Computer Based Projects for a Chemistry Curriculum
Volume: 1 Year: 2013
Author(s): Thomas J. Manning,Aurora P. Gramatges
Doi: 10.2174/9781608051939113010018

A New Group Contribution Approach to the Calculation of LogP

Journal: Current Computer-Aided Drug Design
Volume: 1 Issue: 1 Year: 2005 Page: 3-9
Author(s): Hao Zhu, Aleksander Sedykh, Suman K. Chakravarti, Gilles Klopman

Gating in Host-Guest Chemistry

Journal: Current Organic Chemistry
Volume: 17 Issue: 14 Year: 2013 Page: 1470-1480
Author(s): Fang Liu,Hao Wang,Kendall N. Houk

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