Search Result "second-order perturbation energies."
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
Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations
Journal: Current Pharmaceutical Design
Volume: 18 Issue: 9 Year: 2012 Page: 1199-1216
Author(s): Orlando Acevedo, Zandrea Ambrose, Patrick T. Flaherty, Hadega Aamer, Prashi Jain, Somisetti V. Sambasivarao
Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4674-4686
Author(s): R.S. Rathore,M. Sumakanth,M. Siva Reddy,P. Reddanna,Allam Appa Rao,Mark D. Erion,M.R. Reddy
General Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry
Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 1 Year: 2013 Page: 1713-1741
Author(s): Humberto Gonzalez-Diaz, Sonia Arrasate, Asier Gomez-SanJuan, Nuria Sotomayor, Esther Lete, Lina Besada-Porto, Juan M. Ruso
Quantum Chemical Studies on the Spectroscopic, Electronic Structural and Nonlinear Properties of an Organic N-Methyl-N- (2,4,6-Trinitrophenyl) Nitramide Energetic Molecule
Journal: Current Physical Chemistry
Volume: 9 Issue: 1 Year: 2019 Page: 5-21
Author(s): Anbu Veerappan,Vijayalakshmi Karattadipalayam Arumugam
Free Energy Estimation for Drug Discovery: Background and Perspectives
Ebook: Applied Computer-Aided Drug Design: Models and Methods
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010011
Atomistic Models for Free Energy Evaluation of Drug Binding to Membrane Proteins
Journal: Current Medicinal Chemistry
Volume: 18 Issue: 1 Year: 2011 Page: 2601-2611
Author(s): S. Durdagi, C. Zhao, J. E. Cuervo, S. Y. Noskov
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
Recent Advances in Non-Perturbative Detection of Electric and Magnetic Fields for Physiological Monitoring
Journal: Recent Patents on Biomedical Engineering (Discontinued)
Volume: 4 Issue: 2 Year: 2011 Page: 94-102
Author(s): Tom A. Dawson
Matrix Trace Operators: From Spectral Moments of Molecular Graphs and Complex Networks to Perturbations in Synthetic Reactions, Micelle Nanoparticles, and Drug ADME Processes
Journal: Current Drug Metabolism
Volume: 15 Issue: 4 Year: 2014 Page: 470-488
Author(s): Humberto Gonzalez-Diaz,Sonia Arrasate,Asier Gomez-San Juan,Nuria Sotomayor,Esther Lete,Alejandro Speck-Planche,Juan M. Ruso,Feng Luan,Maria Natalia Dias Soeiro Cordeiro