Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express th...

The inhibition performances of nafcillin (III), methicillin (II) and penicillin G (I) on the corrosion of copper in HCl was studied and tested by weight loss, Tafel polarization, SEM, UV-vis spectrophotometry, molecular dynamics method and quantum chemical calculations. Polarization curves indicated that the studied inhibitors act as mixed-type inhibitors. The values of inhibition efficiency an...

The calculation of the occupied and empty volume in an ensemble of overlapping spheres is not a simple task in general. There are different analytical and numerical methods, which have been developed for the treatment of specific problems, for example the calculation of local intermolecular voids or ‒ vice versa ‒ of the volume of overlapping atoms. A very efficient approach to solve these prob...

We present an approach to investigate the long-time stochastic dynamics of multidimensional classical systems, in contact with a heat bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short- and long-time scales and both molecular dynamics or Monte Carlo (MC) simulations are generally inefficient. Using a field theoretic approach, we perform analytically...

The author's nonequilibrium probability distribution is tested for time-varying mechanical work. Nonequilibrium Monte Carlo (NEMC) is used to simulate a Brownian particle in a soft-sphere solvent, driven by a moving external potential. Results are obtained for the phase lag and amplitude for drive frequencies ranging from the steady state to the transient regime. This now extends the applicatio...

The following integration methods for special second-order ordinary differential equations are studied: leapfrog, implicit midpoint, trapezoid, Störmer–Verlet, and Cowell–Numerov. We show that all are members, or equivalent to members, of a one-parameter family of schemes. Some methods have more than one common form, and we discuss a systematic enumeration of these forms. We also present a stab...

Robert A. Hahn, PhD, MPH, John A. Knopf, MPH, Sandra Jo Wilson, PhD, Benedict I. Truman, MD, MPH, Bobby Milstein, PhD, MPH, Robert L. Johnson, MD, Jonathan E. Fielding, MD, MPH, MBA, Carles J.M. Muntaner, MD, PhD, Camara Phyllis Jones, MD, PhD, MPH, Mindy T. Fullilove, MD, MS, Regina Davis Moss, PhD, MPH, MCHES, Erin Ueffing, BHSc, MHSc, Pete C. Hunt, MPH, and the Community Preventive Services ...

The modeling of processes involving multiple length scales is an area of pressing concern, especially in problems such as nanoidentation and crack tip dislocation activity. In these cases, there is more than one characteristic dimension with the nanometer scale arising due to the presence of extended defects such as dislocations and a second length scale at least 2 orders of magnitude larger se...

We present results from kinetic Monte Carlo (KMC) simulations of diffusion in a model glass former. We find that the diffusion constants obtained from KMC simulations have Arrhenius temperature dependence, while the correct behavior, obtained from molecular dynamics simulations, can be super-Arrhenius. We conclude that the discrepancy is due to undersampling of higher-lying local minima in the ...