Biomedical subjects

Hanbin Liu

Publications and source records attributed to Hanbin Liu.

3 recordsLinked to original sources

PubMed2006

Theoretical characterization of the (H2O)21 cluster: application of an n-body decomposition procedure.

Two low-energy minima of (H2O)21 with very different H-bonding arrangements have been investigated with the B3LYP density functional and RIMP2 methods, as well as with the TIP4P, Dang-Chang, AMOEBA, and TTM2-F force fields. The AMOEBA and TTM2-F model potentials give an energy ordering that agrees with the results of the electronic structure calculations, while the TIP4P and Dang-Chang models give the opposite ordering. Insight into the role of many-body polarization for establishing the relative stability of the two isomers is provided by an n-body decomposition of the energies calculated using the various theoretical methods.

Journal Article↗

PubMed2006

Electrostatic basis for enzyme catalysis.

Explore the source record for details and available documents.

Allosteric Regulation↗

PubMed2005

On the convergence of parallel tempering Monte Carlo simulations of LJ38.

The convergence of parallel tempering Monte Carlo simulations of the 38-atom Lennard-Jones cluster starting from the Oh global minimum and from the C(5v) second-lowest-energy minimum is investigated. It is found that achieving convergence is appreciably more difficult, particularly at temperatures in the vicinity of the Oh --> C(5v) transformation when starting from the C(5v) structure. A strategy combining the Tsallis generalized ensemble and the parallel tempering algorithm is implemented and used to improve the convergence of the simulations in the vicinity of the Oh --> C(5v) transformation.

Journal Article↗