Accurate predictions of biomolecular interactions using density functional theory based semi-empirical alchemical derivatives in chemical compound space

被引：0

作者：

von Lilienfeld, O. Anatole ^{[1
]}

机构：

[1] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 243卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

257-COMP

引用

页数：1

共 50 条

[1] Density functional theory predictions of properties of bioactive molecules based on guided neural network approach using semi-empirical quantum chemistry
Shimazaki, Tomomi
Tachikawa, Masanori
CHEMICAL PHYSICS LETTERS, 2025, 861
[2] Theoretical investigations of the equol molecule:: semi-empirical and density functional theory calculations
Erkoç, F
Yilmazer, M
Erkoç, S
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 713 (1-3): : 37 - 42
[3] Prediction of retention factors in micellar electrokinetic chromatography using a density functional theory and a semi-empirical method.
Lee, D
Hwang, SG
Chung, DS
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U1017 - U1017
[4] Conjugated polymers: A systematic investigation of their electronic and geometric properties using density functional theory and semi-empirical methods
Vu, Khanh B.
Vu, Van V.
Huong Phung Thi Thu
Giang, Ha N.
Nguyen Minh Tam
Son Tung Ngo
SYNTHETIC METALS, 2018, 246 : 128 - 136
[5] Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein-Ligand Interactions
Yilmazer, Nusret Duygu
Korth, Martin
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (27): : 8075 - 8084
[6] Semi-empirical density functional-based thermochemical method for the efficient approximation of enthalpies of formation
Sandberg, Megan N.
Sandberg, Daniel J.
Crowley, Jason M.
Koscielecki, Jeremy F.
Ramos, Lavoisier S.
Birge, Robert R.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
[7] Energies and structures of Cu/Nb and Cu/W interfaces from density functional theory and semi-empirical calculations
Bodlos, R.
Fotopoulos, V
Spitaler, J.
Shluger, A. L.
Romaner, L.
MATERIALIA, 2022, 21
[8] A Semi-Empirical and Density Functional Theory Study of 2,2′,3,4-Tetrahydroxy-3′-sulpho Azobenzene Derivatives and Their Zirconium Complexes
Uysal, U. D.
ASIAN JOURNAL OF CHEMISTRY, 2013, 25 (05) : 2783 - 2791
[9] Semi-empirical research about the chemical compound 2-methylpiridinium's rotational barrier performed by using the semi-empirical methods, AMI and PM3 for calculations.
Arias, B
Estevez, JG
Rodriguez, V
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 178 - CHED
[10] Parametrization of an empirical correction term to density functional theory for an accurate description of π-stacking interactions in nucleic acids
Ducere, Jean-Marie
Cavallo, Luigi
JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (45): : 13124 - 13134

← 1 2 3 4 5 →