The orientation of N-H⋯O=C and N-H⋯N hydrogen bonds in biological systems: How good is a point charge as a model for a hydrogen bonding atom?

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 5, 1997, Pages 479-490

  Apaya, Robert P ^a,b   Bondí, Maria ^b   Price, Sarah L ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Distributed multipoles; Electrostatic potential extrema; Hydrogen bonds

Indexed keywords

ATOMS; BINDING SITES; COMPLEXATION; CONSTRAINED OPTIMIZATION; ELECTROSTATICS; FORECASTING; LIGANDS; NUCLEIC ACIDS; PROTEINS; VAN DER WAALS FORCES;

APPROPRIATE DISTANCES; DISTRIBUTED MULTIPOLES; ELECTROSTATIC POTENTIAL EXTREMA; ELECTROSTATIC POTENTIALS; HYDROGEN-BONDED COMPLEXES; LONE PAIR; POINT CHARGE; PROTEIN FRAGMENTS; PROTEIN-BINDING SITES; VAN DER WAAL;

HYDROGEN BONDS;

AMIDE; OXYGEN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY; ELECTROCHEMISTRY; HYDROGEN BOND;

AMIDES; ELECTROCHEMISTRY; ELECTROSTATICS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXYGEN;

EID: 0031226483     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007923124523     Document Type: Article

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