Polarizable force fields.
Standard force fields used in biomolecular computing describe electrostatic interactions in terms of fixed, usually atom-centered, charges. Real physical systems, however, polarize substantially when placed in a high-dielectric medium such as water--or even when a strongly charged system approaches a neutral body in the gas phase. Such polarization strongly affects the geometry and energetics of molecular recognition. First introduced more than 20 years ago, polarizable force fields seek to account for appropriate variations in charge distribution with dielectric environment. Over the past five years, an accelerated pace of development of such force fields has taken place on systems ranging from liquid water to metalloenzymes. Noteworthy progress has been made in better understanding the capabilities and limitations of polarizable models for water and in the formulation and utilization of complete specifically parameterized polarizable force fields for peptides and proteins.
Halgren
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Schrödinger Inc, 1 Exchange Place, Suite 604, Jersey City, NJ 07302, USA. halfren@schrodinger.com
Damm
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D004798:Enzymes / Q000737:chemistry*; D008670:Metals / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D012996:Solutions; D014867:Water
D004798:Enzymes; D008670:Metals; D011506:Proteins; D012996:Solutions; D014867:Water