The importance of computational chemistry in modern scientific research is well established.
Continuous improvement in software and algorithms for the modeling of chemical …

Computer simulations are used very often to understand and solve practical problems in the
area of statistical physics and biophysics. With proper knowledge of classical mechanics …

General-purpose graphics processing units (GPUs) have been found to be viable solutions
for large-scale numerical computations with an inherent potential for massive parallelism. In …

In this chapter, we will briefly describe the practical aspects of molecular dynamics
simulations, such as designing the constraints, periodic boundary conditions, spherical …

Proposes a new mechanism for implementing an electronic shopping cart system system on
the World Wide Web. The shopping cart system is a typical client-server system, and it …

Coarse grain (CG) molecular models have been proposed to simulate complex systems with
lower computational overheads and longer timescales with respect to atomistic level …

The opportunities to apply the CUDA technology for faster computations in structural biology
and bioinformatics are reviewed and analyzed. Using HEX 6.1 software, we performed a …

Ïðèâåäåí îáçîð è àíàëèç âîçìîæíîñòåé ïðèìåíåíèÿ òåõíîëîãèè CUDA äëÿ óñêîðåíèÿ ðàñ÷ åòîâ â
îáëàñòè ñòðóêòóðíîé áèîëîãèè è áèîèíôîðìàòèêè. Íà ïðèìåðå ðàáîòû ñ ïðîãðàììîé Hex 6.1 …

Molecular dynamics simulations at atomic level have widely been used in studying
macromolecular systems, such as protein, DNA and their complexes, mainly because the …

In this chapter, we will introduce some practical aspects of molecular dynamics simulations,
such as designing the constraints (eg, SHAKE), periodic boundary conditions, spherical …