pmx: Automated protein structure and topology generation for alchemical perturbations

Journal of Computational Chemistry

Volumn 36, Issue 5, 2015, Pages 348-354

  Gapsys, Vytautas ^a   Michielssens, Servaas ^a   Seeliger, Daniel ^b   De Groot, Bert L ^a  

^a MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

^b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

Author keywords

Alchemy; Free energy calculations; Molecular dynamics; Mutations; Thermostability

Indexed keywords

AMINO ACIDS; COMPUTER SOFTWARE; MOLECULAR DYNAMICS; PROTEINS; TOPOLOGY;

ALCHEMY; AUTOMATED PROCEDURES; COMPUTATIONAL PROTEIN DESIGN; FREE-ENERGY CALCULATIONS; HIGH-THROUGHPUT MUTATION ANALYSIS; MUTATIONS; THERMOSTABILITY; TOPOLOGY GENERATION;

FREE ENERGY;

AMINO ACID; PROTEIN;

AUTOMATION; BIOLOGY; CHEMISTRY; GENE LIBRARY; GENETICS; MOLECULAR DYNAMICS; MUTATION; PROTEIN CONFORMATION; PROTEIN STABILITY; SOFTWARE; THERMODYNAMICS;

AMINO ACIDS; AUTOMATION; COMPUTATIONAL BIOLOGY; GENE LIBRARY; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN CONFORMATION; PROTEIN STABILITY; PROTEINS; SOFTWARE; THERMODYNAMICS;

EID: 84921531706     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23804     Document Type: Article

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