PMID- 1411573
OWN - NLM
STAT- MEDLINE
DCOM- 19921125
LR  - 20190618
IS  - 0036-8075 (Print)
IS  - 0036-8075 (Linking)
VI  - 258
IP  - 5082
DP  - 1992 Oct 23
TI  - A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM 
      simulations.
PG  - 631-5
AB  - A Monte Carlo quantum mechanical-molecular mechanical (QM-MM) simulation method 
      was used to determine the contributions of the solvent polarization effect to the 
      total interaction energies between solute and solvent for amino acid side chains 
      and nucleotide bases in aqueous solution. In the present AM1-TIP3P approach, the 
      solute molecule is characterized by valence electrons and nucleus cores with 
      Hartree-Fock theory incorporating explicit solvent effects into the total 
      Hamiltonian, while the solvent is approximated by the three-point charge TIP3P 
      model. The polarization energy contributes 10 to 20 percent of the total 
      electrostatic energy in these systems. The performance of the hybrid AM1-TIP3P 
      model was further validated by consideration of bimolecular complexes with water 
      and by computation of the free energies of solvation of organic molecules using 
      statistical perturbation theory. Excellent agreement with ab initio 6-31G(d) 
      results and experimental solvation free energies was obtained.
FAU - Gao, J
AU  - Gao J
AD  - Department of Chemistry, State University of New York, Buffalo 14214.
FAU - Xia, X
AU  - Xia X
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, P.H.S.
PL  - United States
TA  - Science
JT  - Science (New York, N.Y.)
JID - 0404511
RN  - 0 (Acetates)
RN  - 0 (Solvents)
RN  - 059QF0KO0R (Water)
RN  - 8J337D1HZY (Cytosine)
RN  - Q40Q9N063P (Acetic Acid)
SB  - IM
MH  - Acetates/*chemistry
MH  - Acetic Acid
MH  - Cytosine/*chemistry
MH  - *Monte Carlo Method
MH  - Solvents/*chemistry
MH  - Water/*chemistry
EDAT- 1992/10/23 00:00
MHDA- 1992/10/23 00:01
CRDT- 1992/10/23 00:00
PHST- 1992/10/23 00:00 [pubmed]
PHST- 1992/10/23 00:01 [medline]
PHST- 1992/10/23 00:00 [entrez]
AID - 10.1126/science.1411573 [doi]
PST - ppublish
SO  - Science. 1992 Oct 23;258(5082):631-5. doi: 10.1126/science.1411573.