SDA 7: A modular and parallel implementation of the simulation of diffusional association software

Journal of Computational Chemistry

Volumn 36, Issue 21, 2015, Pages 1631-1645

  Martinez, Michael ^a   Bruce, Neil J ^a   Romanowska, Julia ^a,c   Kokh, Daria B ^a   Ozboyaci, Musa ^a,b   Yu, Xiaofeng ^a,b   Öztürk, Mehmet Ali ^a,b   Richter, Stefan ^a   Wade, Rebecca C ^a,b  

^a HEIDELBERG INSTITUTE FOR THEORETICAL STUDIES   (Germany)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c UNIVERSITY OF BERGEN   (Norway)

Author keywords

biomacromolecular diffusion; Brownian dynamics; macromolecular association; parallelization; protein adsorption; protein flexibility; protein solid state interactions

Indexed keywords

ASSOCIATION REACTIONS; BENCHMARKING; BROWNIAN MOVEMENT; COMPUTER ARCHITECTURE; COMPUTER SOFTWARE; DYNAMICS; MEMORY ARCHITECTURE; PROTEINS; RATE CONSTANTS;

BROWNIAN DYNAMICS; PARALLELIZATIONS; PROTEIN ADSORPTION; PROTEIN FLEXIBILITY; SOLID-STATE INTERACTIONS;

OBJECT ORIENTED PROGRAMMING;

BACILLUS AMYLOLIQUEFACIENS RIBONUCLEASE; PROTEIN; RIBONUCLEASE;

ALGORITHM; BACILLUS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; DIFFUSION; ENZYMOLOGY;

ALGORITHMS; BACILLUS; COMPUTER SIMULATION; DIFFUSION; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEINS; RIBONUCLEASES; SOFTWARE;

EID: 84936999140     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23971     Document Type: Article

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