555 citations · 761 across the 4 of their papers we have counts for
4 papers
Structural Origin of Water Heat Capacity Anomaly from Classical and Quantum Simulations
Kam-Tung Chan, Dylan A. Folkner, Zekun Chen +4
Water isobaric heat capacity is anomalously large under ambient conditions and exhibits a sharp maximum upon supercooling. Using classical and path-integral molecular dynamics with…
Accounting for electronic polarization in nonpolarizable force fields
Igor Leontyev, Alexei Stuchebrukhov
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventiona…
Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields
Igor Leontyev, Alexei Stuchebrukhov
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, dev…
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models
Igor Leontyev, Alexei Stuchebrukhov
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled…