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Volumn 34, Issue 4, 2013, Pages 284-293

Comparison of two simulation methods to compute solvation free energies and partition coefficients

Author keywords

1 octanol water coefficient; expanded ensemble; Gibbs energy; solvation energy; thermodynamic integration

Indexed keywords

1-OCTANOL; 1-OCTANOL/WATER COEFFICIENT; ATOMIC CHARGE; AVERAGE ABSOLUTE DEVIATION; EXPANDED ENSEMBLE; EXTENDED SIMPLE POINT CHARGE MODELS; FIXED CHARGES; FORCE FIELD PARAMETERS; HYDRATION FREE ENERGIES; IN-FIELD; MOLECULAR DYNAMICS ALGORITHMS; OCTANOL-WATER PARTITION COEFFICIENT; OPLS-AA FORCE FIELD; PARTITION COEFFICIENT; SIMULATION METHODS; SIMULATION PROTOCOLS; SOLVATION ENERGY; SOLVATION FREE ENERGIES; STANDARD DEVIATION; THERMODYNAMIC INTEGRATION;

EID: 84872601727     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23127     Document Type: Article
Times cited : (30)

References (98)
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.