Search Result "coupled-cluster (CC) calculation"
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
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
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
Determination of Absolute Configuration of Natural Products: Theoretical Calculation of Electronic Circular Dichroism as a Tool
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1678-1697
Author(s): Xing-Cong Li, Daneel Ferreira, Yuanqing Ding
Progression of Absolute Configuration Determination in Natural Product Chemistry Using Optical Rotation (Dispersion), Matrix Determinant and Electronic Circular Dichroism Methods
Journal: Current Organic Chemistry
Volume: 15 Issue: 1 Year: 2011 Page: 1843-1862
Author(s): Sheng-Ding Zhao, Lan Shen, Du-Qiang Luo, Hua-Jie Zhu
Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites
Journal: Current Medicinal Chemistry
Volume: 25 Issue: 2 Year: 2018 Page: 287-320
Author(s): Stefano Superchi,Patrizia Scafato,Marcin Gorecki,Gennaro Pescitelli
On the Relation Between Residue Flexibility and Residue Interactions in Proteins
Journal: Protein & Peptide Letters
Volume: 18 Issue: 5 Year: 2011 Page: 450-456
Author(s): Hui Yin, Yi-Zhou Li, Meng-Long Li
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
Magnitude and Physical Origin of Intermolecular Interactions of Aromatic Molecules: Recent Progress of Computational Studies
Journal: Current Organic Chemistry
Volume: 10 Issue: 7 Year: 2006 Page: 745-762
Author(s): S. Tsuzuki, T. Uchimaru
Exploring the Biological Potential of Urea Derivatives Against mPGES-1: A Combination of Quantum Mechanics, Pharmacophore Modelling and QSAR Analyses
Journal: Medicinal Chemistry
Volume: 9 Issue: 1 Year: 2013 Page: 138-151
Author(s): Malkeet Singh Bahia, Om Silakari