Recent advances in QM and QM/MM methods

被引：0

作者：

Gordon, MS ^{[1
]}

Schmidt, MW

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Iowa State Univ, Ames Lab, Ames, IA 50011 USA

来源：

COMPUTATIONAL SCIENCE - ICCS 2003, PT IV, PROCEEDINGS | 2003年 / 2660卷

关键词：

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable, implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

引用

页码：75 / 83

页数：9

共 50 条

[1] Recent developments and applications of QM/MM methods
Hillier, I
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 272 - 272
[2] Recent advances in QM/MM simulations of enzymatic reactions
Thiel, Walter
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
[3] Recent advances in the development of QM/MM free energy methods to study biocatalysis
York, Darrin
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
[4] Recent developments and applications of QM/MM methods with SCC-DFTB and ab initio QM methods
Cui, Qiang
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
[5] Recent development and applications of combined QM/MM methods
Mo, YR
Alhambra, G
Gao, JL
ACTA CHIMICA SINICA, 2000, 58 (12) : 1504 - 1510
[6] Recent efforts in calculating free energy based properties using QM and QM/MM methods, and progress towards better MM methods to support more accurate QM/MM free energies
Brooks, Bernard
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
[7] Application of QM/MM and QM methods to investigate histone deacetylase 8
Gleeson, Duangkamol
Gleeson, M. Paul
MEDCHEMCOMM, 2015, 6 (03) : 477 - 485
[8] Applications of QM, QM+MM, and QM/MM direct dynamics simulations
Hase, WL
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U273 - U273
[9] QM/MM methods in drug discovery
Cho, Art
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[10] QM/MM methods for biological systems
Senn, Hans Martin
Thiel, Walter
ATOMISTIC APPROACHES IN MODERN BIOLOGY: FROM QUANTUM CHEMISTRY TO MOLECULAR SIMULATIONS, 2007, 268 : 173 - 290

← 1 2 3 4 5 →