Implicit solvent-based methods play an increasingly important role in molecular modeling of biomolecular structure and dynamics. Recent methodological developments have mainly focused on the extension of the generalized Born (GB) formalism for variable dielectric environments and accurate treatment of nonpolar solvation. Extensive efforts in parameterization of GB models and implicit solvent fo...

Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. T...

This letter investigates electrophoretic molecular communication (EMC) operating in circular duct channels. EMC utilizes the time-varying force that can controllably induce movement of charged particles to enhance performance. In channels, where memory component is high, intersymbol interference (ISI) must be considered. Thus, this presents a method design an electric field under framework calc...

We report a study of the rotational dynamics in double-walled nanotubes using molecular dynamics simulations and a simple analytical model that reproduces the observations very well. We show that the dynamic friction is linear in the angular velocity for a wide range of values. The molecular dynamics simulations show that for large enough systems the relaxation time takes a constant value depen...

Gas diffusion in nanoporous carbon includes distinct diffusion modes: surface diffusion on the pore walls and non-surface diffusion away from pore walls. We have performed molecular dynamics (MD) simulations of Ar diffusion in disordered nanoporous carbon. The main objective of this work is to separate the surface diffusion and non-surface diffusion contributions so as to comprehend their respe...

Cantilevers fabricated by means of micromachining techniques are usually used for atomic force microscopy. In this paper, the spring constant of an atomic force microscope (AFM) cantilever is determined by using a large-scale cantilever. Since the spring constant of the large-scale cantilever is calibrated accurately, the spring constant of the AFM cantilever is determined precisely by measurin...

In the present paper, we have studied immunglobulin (IgG) of epileptic children, migraineous and paralytic patients.  We have compared our results with normal healthy controls. We found that the bands ranges from 1151.94 to 1168.28 cm-1 due to phospholipids (P-O-C ) group appear in some of the migraineous and paralytic patients only. These bands are absent in normal and epileptic patients. The ...

the ultrasonic velocity, density and viscosity of some schiff bases of 4-amino benzoic acid  were measured in 1,4-dioxane and dimethylformamide at 308.15 k. various acoustical properties such as isentropic compressibility (ks), rao’s molar sound function (rm), the van der waals constant (b), molar compressibility (w), inter molecular free length (lf), relaxation strength (r), internal pressure ...

In this paper we present a robust hybrid motion/force controller for rigid robot manipulators. The main contribution of this paper is that the proposed hybrid control system is able to accomplish motion objectives in free directions and force objectives in constrained directions under parametric uncertainty both in robot dynamics and stiffness constraint constant. Also, the given scheme is prov...

The synthesis and experimental testing of energetic materials can be hazardous, but their many industrial military applications necessitate constant research development. We evaluate computational methods for predicting the crystal structures molecular organic crystals from structure as a first step in computationally evaluating materials, which could guide work. Crystal prediction (CSP) is eva...