@article {572,
	title = {A Multistate Empirical Valence Bond Description of Protonatable Amino Acids},
	journal = {J Phys Chem A},
	volume = {110},
	number = {2},
	year = {2006},
	note = {Maupin, C Mark Wong, Kim F Soudackov, Alexander V Kim, Sun Voth, Gregory A 1 S10 RR17214-01/RR/NCRR NIH HHS/United States 2R01GM53148/GM/NIGMS NIH HHS/United States Research Support, N.I.H., Extramural United States The journal of physical chemistry. A J Phys Chem A. 2006 Jan 19;110(2):631-9.},
	pages = {631-9},
	abstract = {<p>The multistate empirical valence bond (MS-EVB) model, which was developed for molecular dynamics simulations of proton transport in water and biomolecular systems, is extended for the modeling of protonatable amino acid residues in aqueous environments, specifically histidine and glutamic acid. The parameters of the MS-EVB force field are first determined to reproduce the geometries and energetics of the gas phase amino acid-water clusters. These parameters are then optimized to reproduce experimental pK(a) values. The free energy profiles for acid ionization and the corresponding pK(a) values are calculated by MS-EVB molecular dynamics simulations utilizing the umbrella sampling technique, with the center of excess charge coordinate chosen as the dissociation reaction coordinate. A general procedure for fitting the MS-EVB parameters is formulated, which allows for the parametrization of other amino acid residues with protonatable groups and the subsequent use of the MS-EVB approach for molecular dynamics simulations of proton transfer processes in proteins involving protonation/deprotonation of the protonatable amino acid groups.</p>},
	keywords = {Amino Acids/*chemistry Electrons *Models, Molecular Proteins/chemistry *Protons},
	doi = {10.1021/jp053596r},
	author = {Maupin, C. M. and Wong, K. F. and Soudackov, A. V. and Kim, S. and G. A. Voth}
}
