Reconstruction of the binding pathway of an anti-HIV drug, Indinavir, in complex with the HTLV-1 protease using unaggregated unbiased molecular dynamics …
F Sohraby, H Aryapour - Computational Biology and Chemistry, 2022 - Elsevier
Retroviruses are a growing concern for the health of human beings, and one of the
dangerous members of this family is the Human T-cell Leukemia Virus 1 (HTLV-1) virus. It …
dangerous members of this family is the Human T-cell Leukemia Virus 1 (HTLV-1) virus. It …
Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site
We provide insight into the first stages of a kinetic mechanism of lateral drug expulsion from
the active site of HIV-1 protease, by conducting all atom molecular dynamics simulations …
the active site of HIV-1 protease, by conducting all atom molecular dynamics simulations …
High-resolution structure of unbound human immunodeficiency virus 1 subtype C protease: implications of flap dynamics and drug resistance
RM Coman, AH Robbins, MM Goodenow… - … Section D: Biological …, 2008 - journals.iucr.org
The X-ray crystal structure of the unbound state of human immunodeficiency virus 1 (HIV-1)
subtype C protease (C PR) has been determined to 1.20 Å resolution in the tetragonal space …
subtype C protease (C PR) has been determined to 1.20 Å resolution in the tetragonal space …
Systematic molecular dynamics, MM–PBSA, and Ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR due to 11 double and multiple mutations
H Tzoupis, G Leonis, A Avramopoulos… - The journal of …, 2014 - ACS Publications
Mutations in the human immunodeficiency virus (HIV) enable virus replication even when
appropriate antiretroviral therapy is followed, thus leading to the emergence of drug …
appropriate antiretroviral therapy is followed, thus leading to the emergence of drug …
Identifying the Molecular Mechanics and Binding Dynamics Characteristics of Potent Inhibitors to HIV‐1 Protease
Human immunodeficiency virus type 1 protease (HIV‐1 PR) is one of the primary inhibition
targets for chemotherapy of AIDS because of its critical role in the replication cycle of the …
targets for chemotherapy of AIDS because of its critical role in the replication cycle of the …
Whiskers-less HIV-protease: a possible Way for HIV-1 deactivation
MR Dayer, MS Dayer - Journal of Biomedical Science, 2013 - Springer
Background Among viral enzymes, the human HIV-1 protease comprises the most
interesting target for drug discovery. There are increasing efforts focused on designing more …
interesting target for drug discovery. There are increasing efforts focused on designing more …
[图书][B] Computational intelligence methods for bioinformatics and biostatistics
This volume contains a selection of the best contributions delivered at the 5th International
Meeting on Computational Intelligence Methods for Bioinformatics and Biostatistics (CIBB …
Meeting on Computational Intelligence Methods for Bioinformatics and Biostatistics (CIBB …
Molecular dynamics studies on HIV-1 protease: a comparison of the flap motions between wild type protease and the M46I/G51D double mutant
A Lauria, M Ippolito, AM Almerico - Journal of Molecular Modeling, 2007 - Springer
The emergence of drug-resistant mutants of HIV-1 is a tragic effect associated with
conventional long-treatment therapies against acquired immunodeficiency syndrome. These …
conventional long-treatment therapies against acquired immunodeficiency syndrome. These …
On the relationship between docking scores and protein conformational changes in HIV-1 protease
We present a detailed investigation of the effect of the crystallographic structure of the HIV-1
protease (PR) on the binding energy of different classes of inhibitors obtained from docking …
protease (PR) on the binding energy of different classes of inhibitors obtained from docking …
Kinetics of Bovine leukemia virus aspartic protease reveals its dimerization and conformational change
M Fló, F Carrión, N Olivero-Deibe, S Bianchi, M Portela… - Plos one, 2022 - journals.plos.org
The retropepsin (PR) of the Bovine leukemia virus (BLV) plays, as in other retroviruses, a
crucial role in the transition from the non-infective viral particle to the infective virion by …
crucial role in the transition from the non-infective viral particle to the infective virion by …