Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution

Journal of Physical Chemistry B

Volumn 117, Issue 21, 2013, Pages 6505-6511

  Hu, Hao ^a   Liu, Haiyan ^b  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULES; QUANTUM THEORY; THERMOSTATS;

COMPUTING HARDWARE; CONFORMATIONAL SPACE; DIRECT MOLECULAR DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANICAL SIMULATIONS; MOLECULAR MECHANICALS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; QUANTUM-MECHANICAL TREATMENTS;

CONFORMATIONS;

EID: 84878363510     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4024662     Document Type: Article

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