MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry

Journal of Computer-Aided Molecular Design

Volumn 9, Issue 3, 1995, Pages 251-268

  Gerber, Paul R ^a   Müller, Klaus ^a  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

Force field; Molecular modelling; Molecular structure; Potential energy function

Indexed keywords

DNA; PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER; DRUG DESIGN; ELECTROCHEMISTRY; HYDROGEN BOND; MATHEMATICS; THERMODYNAMICS;

COMPUTERS; DNA; DRUG DESIGN; ELECTROCHEMISTRY; HYDROGEN BONDING; MATHEMATICS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTEINS; THERMODYNAMICS;

EID: 0029315603     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/BF00124456     Document Type: Article

References (19)

1. The MM3 force field for amides, polypeptides and proteins
2. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
3. Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
4. Validation of the general purpose tripos 5.2 force field
5. The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information
6. Structure of triclinic lysozyme and its Cu2+complex at 2 Å resolution