Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease.

scientific article published on 6 December 2007

Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease. is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1039/B715828A
P8608Fatcat IDrelease_3gki7ntorfdgrclkcchidmngvi
P698PubMed publication ID18175006
P5875ResearchGate publication ID5675062

P50authorJuraj KóňaQ59662035
P2093author name stringJuraj Kóna
P2860cites workCatalytic mechanism of limonene epoxide hydrolase, a theoretical study.Q46746968
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.Q51630551
Molecular Dynamics Simulations of HIV-1 Protease Suggest Different Mechanisms Contributing to Drug Resistance.Q53868010
HIV-1 protease inhibitors: enthalpic versus entropic optimization of the binding affinity.Q54061094
Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric TheoryQ55968603
Simple cis-epoxide-based inhibitors of HIV-1 proteaseQ57080898
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water ClustersQ57250573
How Well Can New-Generation Density Functionals Describe Protonated Epoxides Where Older Functionals Fail?Q57402152
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent InteractionsQ57402160
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded InteractionsQ57402194
What Are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights?Q57402261
How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?Q57402289
Thermodynamic Basis of Resistance to HIV-1 Protease Inhibition: Calorimetric Analysis of the V82F/I84V Active Site Resistant Mutant†Q58023130
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityQ21708802
Note on an Approximation Treatment for Many-Electron SystemsQ21709415
New Developments in Molecular Orbital TheoryQ21709697
Active human immunodeficiency virus protease is required for viral infectivityQ24647696
Density-functional thermochemistry. III. The role of exact exchangeQ25938987
How does a symmetric dimer recognize an asymmetric substrate? A substrate complex of HIV-1 proteaseQ27626817
Substrate shape determines specificity of recognition for HIV-1 protease: analysis of crystal structures of six substrate complexesQ27638967
Structure of the protease from simian immunodeficiency virus: complex with an irreversible nonpeptide inhibitorQ27731460
HIV-1 protease: mechanism and drug discoveryQ28202791
Purification and biochemical characterization of recombinant simian immunodeficiency virus protease and comparison to human immunodeficiency virus type 1 proteaseQ28332946
MP2 energy evaluation by direct methodsQ29014387
Inhibitors of HIV-1 protease: a major success of structure-assisted drug designQ32059371
Human immunodeficiency virus 1 protease expressed in Escherichia coli behaves as a dimeric aspartic proteaseQ33843249
Computational study of protein specificity: the molecular basis of HIV-1 protease drug resistanceQ33952774
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactionsQ34465086
Rational approach to AIDS drug design through structural biologyQ34511637
Thermodynamic rules for the design of high affinity HIV-1 protease inhibitors with adaptability to mutations and high selectivity towards unwanted targetsQ35796079
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical KineticsQ35861141
Epoxide-containing side chains enhance antiproliferative activity of paullonesQ40413568
Structure-based inhibitors of HIV-1 proteaseQ40835286
Haloperidol-based irreversible inhibitors of the HIV-1 and HIV-2 proteasesQ41481444
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular PropertiesQ41938764
Effect of pH on the activities of penicillopepsin and Rhizopus pepsin and a proposal for the productive substrate binding mode in penicillopepsinQ42248965
A theoretical examination of the acid-catalyzed and noncatalyzed ring-opening reaction of an oxirane by nucleophilic addition of acetate. Implications to epoxide hydrolasesQ43534939
The binding energetics of first- and second-generation HIV-1 protease inhibitors: implications for drug designQ43632941
Human immunodeficiency virus-1 protease. 2. Use of pH rate studies and solvent kinetic isotope effects to elucidate details of chemical mechanismQ43640338
Reaction mechanism of soluble epoxide hydrolase: insights from molecular dynamics simulationsQ44238304
Computational study of epoxy-amine reactionsQ44259389
A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleftQ44449262
Protonated 2-methyl-1,2-epoxypropane: a challenging problem for density functional theoryQ44917196
Fully quantum mechanical energy optimization for protein-ligand structureQ44957119
Theoretical studies about the influence of different ring substituents on the nucleophilic ring opening of three-membered heterocycles and possible implications for the mechanisms of cysteine protease inhibitorsQ45206001
HIVdb: a database of the structures of human immunodeficiency virus proteaseQ45730318
Human immunodeficiency virus-1 protease. 1. Initial velocity studies and kinetic characterization of reaction intermediates by 18O isotope exchangeQ45854494
Alkylation of a catalytic aspartate group of the SIV protease by an epoxide inhibitorQ46464431
P433issue2
P304page(s)359-365
P577publication date2007-12-06
P1433published inOrganic and Biomolecular ChemistryQ3355939
P1476titleTheoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease
P478volume6

Reverse relations

cites work (P2860)
Q40467926Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Q39129185Impact of Stereochemistry on Ligand Binding: X-ray Crystallographic Analysis of an Epoxide-Based HIV Protease Inhibitor.

Search more.