John Z. H. Zhang

TL;DR: In this review, methods to adjust the polar solvation energy and to improve the performance of MM/PBSA and MM/GBSA calculations are reviewed and discussed and guidance is provided for practically applying these methods in drug design and related research fields.

TL;DR: In this paper, the authors proposed a molecular fractionation with conjugate caps (MFCC) method to calculate the interaction energy between any molecule and a given protein by summation of interactions between the molecule and individually capped protein fragments.

TL;DR: In this paper, the authors reported the first results on elliptic flow of charged particles at midrapidity in Au+Au collisions at √(sNN) = 130 GeV using the STAR Time Projection Chamber at the Relativistic Heavy Ion Collider.

TL;DR: Spectra, rates, and intranolecular dynamics of molecular spectra and dynamics picturing quantized intranolescular vibrational energy flow: action diffusion, localization, and scaling canonical Van Vleck perturbation theory and its application to studies of highly vibrationally excited states of polyatomic molecules quantum molecular dynamics on grids time-dependent quantum dynamics for gas-phase and gas-surface reactions new methods for use in scattering calculations: the spectral projection method and the stabilization method timeindependent wave-packet-distributed approximating functional approach to quantum dynamics computational spectroscopy of the

TL;DR: In this paper, the authors present a full-dimensional (6D) dynamics study for the H2+OH reaction using the time-dependent wavepacket approach and employ discrete variable representations for three radial coordinates and coupled angular momentum basis functions for three angular coordinates.