human immunodeficiency virus type 1 (hiv-1) protease inhibitors comprise an important class of drugs used in hiv treatments. however, mutations of protease genes accelerated by low fidelity of reverse transcriptase yield drug resistant mutants of reduced affinities for the inhibitors. this problem is considered to be a serious barrier against hiv treatment for the foreseeable future. in this st...

in this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (swcnt) in a square arrays. to this aim, we have employed equilibrium molecular dynamics (md) simulation. our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

advanced technologies in molecular biology and modern experimental biophysics heavily rely not only on the knowledge of structure of essential proteins but also on their structural dynamics. the function of these bimolecular systems and the pathways along which the biological phenomena take place can be determined based on the knowledge of the molecular structure and behavior. as such, the simp...

Crystal structure determination has long provided insight into structure and bonding of small molecules. When those same small molecules are designed to come together in multimolecular assemblies, such as in coordination cages, supramolecular architectures and organic-based frameworks, their crystallographic characteristics closely resemble biological macromolecules. This resemblance suggests t...

This paper presents a robust fractional order controller for flexible-joint electrically driven robots under imperfect transformation of control space. The proposed approach is free from manipulator dynamics, thus free from problems associated with torque control strategy in the design and implementation. As a result, the proposed controller is simple, fast response and superior to the torque c...

This paper presents a robust fractional order controller for flexible-joint electrically driven robots under imperfect transformation of control space. The proposed approach is free from manipulator dynamics, thus free from problems associated with torque control strategy in the design and implementation. As a result, the proposed controller is simple, fast response and superior to the torque c...

We present two new methods for molecular dynamics simulations based on general HartreeFock (GHF) theory. The first method involves approximating ab initio STO-3G matrix elements with fitting functions to enable faster computation of the energy and forces for molecular dynamics simulations. The implementation of this method includes a frozen-core approximation. The second method involves develop...

joint flexibility is a very important factor to consider in the controller design for robot manipulators if high performance is expected. most of the research works on control of flexible-joint robots in literature have ignored the actuator dynamics to avoid complexity in controller design. the problem of designing nonlinear controller for a class of single-link flexible-joint robot manipulator...