Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

the interactions between platinum complexes and human serum albumin (hsa) play crucial roles in the distribution, metabolism, and activity of platinum-based anticancer drugs. octahedral platinum (iv) complexes represent a significant class of anticancer agents that display molecular pharmacological properties different from cisplatin. in this study, the interaction between two pt(iv) complexes ...

htlv-1 and hiv-1 are two major causes for severe t-cell leukemia disease and acquired immune deficiency syndrome (aids). htlv-1 protease, a member of aspartic acid protease family, plays important roles in maturation during virus replication cycle. the impairment of these proteases results in uninfectious htlv-1virions.similar to hiv-1protease deliberate mutations that confer drug resistance on...

Bike sharing systems consist of a fleet of bikes placed in a network of docking stations. These bikes can then be rented and returned to any of the docking stations after usage. Predicting unrealized bike demand at locations currently without bike stations is important for effectively designing and expanding bike sharing systems. We predict pairwise bike demand for New York City’s Citi Bike sys...

UNLABELLED A protein-protein docking decoy set is built for the Dockground unbound benchmark set. The GRAMM-X docking scan was used to generate 100 non-native and at least one near-native match per complex for 61 complexes. The set is a publicly available resource for the development of scoring functions and knowledge-based potentials for protein docking methodologies. AVAILABILITY The decoys...

In recent years, the importance of considering induced fit effects in molecular docking calculations has been widely recognised in the molecular modelling community. While small-scale protein side-chain movements are now accounted for in many state-of-the-art docking strategies, the explicit modelling of large-scale protein motions such as loop movements in kinase domains is still a challenging...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...