Parameterization to NDDO-based polarizable force field

被引：0
|
作者：
Heike Thomas
Matthias Hennemann
Stefan Guessregen
Timothy Clark
机构：
[1] Friedrich-Alexander-Universität Erlangen-Nürnberg,Computer
[2] LGCR,Chemie
[3] Structure,Centrum
[4] Design and Informatics,Sanofi Deutschland GmbH, R&D
[5] University of Portsmouth,Centre for Molecular Design
来源：
Journal of Cheminformatics | / 6卷 / Suppl 1期
关键词：
Electrostatic Interaction; Force Field; Solvation Energy; Electrostatic Potential; Atomic Charge;
D O I：
10.1186/1758-2946-6-S1-P53
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [1] Additive NDDO-based atomic polarizability model
    Martin, B
    Gedeck, P
    Clark, T
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 77 (01) : 473 - 497
  • [2] Automation of AMOEBA polarizable force field parameterization for small molecules
    Johnny C. Wu
    Gaurav Chattree
    Pengyu Ren
    Theoretical Chemistry Accounts, 2012, 131
  • [3] Automation of AMOEBA polarizable force field parameterization for small molecules
    Wu, Johnny C.
    Chattree, Gaurav
    Ren, Pengyu
    THEORETICAL CHEMISTRY ACCOUNTS, 2012, 131 (03) : 1 - 11
  • [4] Dispersion treatment for NDDO-based semiempirical MO techniques
    Martin, B
    Clark, T
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (05) : 1208 - 1216
  • [5] Progress towards a "next generation" NDDO-based semiempirical technique.
    Clark, T
    Winget, P
    Selcuki, C
    Horn, A
    Martin, B
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 224 : U500 - U500
  • [6] Efficient multipole model and linear scaling of NDDO-based methods
    Tokmachev, AM
    Tchougréeff, AL
    JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (33): : 7613 - 7620
  • [7] Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data
    Huang, Lei
    Roux, Benoit
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (08) : 3543 - 3556
  • [8] A NUMERICAL SELF-CONSISTENT REACTION FIELD (SCRF) MODEL FOR GROUND AND EXCITED-STATES IN NDDO-BASED METHODS
    RAUHUT, G
    CLARK, T
    STEINKE, T
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (20) : 9174 - 9181
  • [9] Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods
    Schürer, G
    Gedeck, P
    Gottschalk, M
    Clark, T
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1999, 75 (01) : 17 - 31
  • [10] Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study
    Curutchet, C
    Salichs, A
    Barril, X
    Orozco, M
    Luque, FJ
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2003, 24 (01) : 32 - 45
12345