End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …
the aid of experimental spectroscopic techniques reveals that this specific combination of …
An integrated molecular dynamics, principal component analysis and residue interaction network approach reveals the impact of M184V mutation on HIV reverse …
The emergence of different drug resistant strains of HIV-1 reverse transcriptase (HIV RT)
remains of prime interest in relation to viral pathogenesis as well as drug development …
remains of prime interest in relation to viral pathogenesis as well as drug development …
Understanding drug resistance of wild-type and L38HL insertion mutant of HIV-1 C protease to saquinavir
S Venkatachalam, N Murlidharan, SR Krishnan… - Genes, 2023 - mdpi.com
Acquired immunodeficiency syndrome (AIDS) is one of the most challenging infectious
diseases to treat on a global scale. Understanding the mechanisms underlying the …
diseases to treat on a global scale. Understanding the mechanisms underlying the …
Computing protein–protein association affinity with hybrid steered molecular dynamics
RA Rodriguez, L Yu, LY Chen - Journal of chemical theory and …, 2015 - ACS Publications
Computing protein–protein association affinities is one of the fundamental challenges in
computational biophysics/biochemistry. The overwhelming amount of statistics in the phase …
computational biophysics/biochemistry. The overwhelming amount of statistics in the phase …
Purification and characterization of naturally occurring HIV-1 (South African subtype C) protease mutants from inclusion bodies
Human immunodeficiency virus (HIV) infections in sub-Saharan Africa represent about 56%
of global infections. Many studies have targeted HIV-1 protease for the development of …
of global infections. Many studies have targeted HIV-1 protease for the development of …
Binding free energy calculations of nine FDA‐approved protease inhibitors against HIV‐1 subtype C I36T↑ T containing 100 amino acids per monomer
HA Lockhat, JRA Silva, CN Alves… - Chemical biology & …, 2016 - Wiley Online Library
In this work, have investigated the binding affinities of nine FDA‐approved protease inhibitor
drugs against a new HIV‐1 subtype C mutated protease, I36T↑ T. Without an X‐ray crystal …
drugs against a new HIV‐1 subtype C mutated protease, I36T↑ T. Without an X‐ray crystal …
Multi-drug resistance profile of PR20 HIV-1 protease is attributed to distorted conformational and drug binding landscape: molecular dynamics insights
The PR20 HIV-1 protease, a variant with 20 mutations, exhibits high levels of multi-drug
resistance; however, to date, there has been no report detailing the impact of these 20 …
resistance; however, to date, there has been no report detailing the impact of these 20 …
An in-silico layer-by-layer adsorption study of the interaction between Rebaudioside A and the T1R2 human sweet taste receptor: modelling and biosensing …
The human sweet taste receptor (T1R2) monomer—a member of the G-protein coupled
receptor family that detects a wide variety of chemically and structurally diverse sweet tasting …
receptor family that detects a wide variety of chemically and structurally diverse sweet tasting …
Possible allosteric binding site on Gyrase B, a key target for novel anti-TB drugs: homology modelling and binding site identification using molecular dynamics …
S Chetty, MES Soliman - Medicinal Chemistry Research, 2015 - Springer
Although tuberculosis (TB) is a treatable disease, it still impacts highly on the morbidity and
mortality of people in sub-Saharan Africa. This is largely attributed to drug resistance to the …
mortality of people in sub-Saharan Africa. This is largely attributed to drug resistance to the …