Glial Fibrillary Acidic Protein (GFAP) is an intermediate-filament (IF) protein that maintains the astrocytes of the Central Nervous System in Human. This is differentially expressed during serological studies in inflamed condition such as Rheumatoid Arthritis (RA). Therefore, it is of interest to glean molecular insight using a model of GFAP (49.88 kDa) due to its crystallographic nonavailabil...

LOOS (Lightweight Object Oriented Structure-analysis) is a C++ library designed to facilitate making novel tools for analyzing molecular dynamics simulations by abstracting out the repetitive tasks, allowing developers to focus on the scientifically relevant part of the problem. LOOS supports input using the native file formats of most common biomolecular simulation packages, including CHARMM, ...

The Weighted Histogram Analysis Method (WHAM) is a standard technique used to compute potentials of mean force (PMFs) from a set of umbrella sampling simulations. Here, we present a new WHAM implementation, termed g_wham, which is distributed freely with the GROMACS molecular simulation suite. g_wham estimates statistical errors using the technique of bootstrap analysis. Three bootstrap methods...

The advantages of distributing workloads and utilizing multiple distributed resources are now well established. The type and degree of heterogeneity of distributed resources is increasing, and thus determining how to distribute the workloads becomes increasingly difficult, in particular with respect to the selection of suitable resources. We formulate and investigate the resource selection prob...

Coronavirus 19 (COVID-19) is still a global health issue to date, SARS-CoV-2 novel coronavirus that responsible for this sickness. The receptor-binding domain of the virus associates with angiotensin-converting enzyme 2 (ACE-2) and allows enter human cells. Natural peptides such alpha-defensin are thought attach RBD prohibit it from engaging ACE-2. Molecular dynamics simulations using computati...

Kanker payudara menjadi salah satu jenis kanker dengan penderita terbanyak baik di dunia maupun Indonesia, Reseptor Estrogen Alfa (ER-α) target utama karena dapat mengatur transkripsi gen dan jalur persinyalan interseluler. Penelitian ini bertujuan untuk menganalisis afinitas kestabilan ikatan kompleks ligan senyawa turunan furanokumarin reseptor estrogen alfa. Metode yang digunakan secara in s...