| 1 |
2020 |
Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure. |
QM/MM |
| 2 |
2020 |
Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires. |
ATP, cAMP, MD, QM/MM |
| 3 |
2020 |
The Soybean Lipoxygenase-Substrate Complex: Correlation between the Properties of Tunneling-Ready States and ENDOR-Detected Structures of Ground States. |
DAD, ENDOR, LA, SLO, TRS |
| 4 |
2019 |
Steroidal fraction of Carissa carandas L. inhibits microbial hyaluronidase activity by mixed inhibition mechanism. |
HA, SF |
| 5 |
2018 |
Catalytic Mechanism of Amyloid-beta Peptide Degradation by Insulin Degrading Enzyme: Insights from Quantum Mechanics and Molecular Mechanics Style Moller-Plesset Second Order Perturbation Theory Calculation. |
IDE, QM/MM |
| 6 |
2018 |
Kinetics and stereochemistry of LinB-catalyzed delta-HBCD transformation: Comparison of invitro and in silico results. |
EP, HBCDs, HCH, MM, PBCDols, TBCDdiols |
| 7 |
2018 |
Modeling the Transient Kinetics of the L1 Metallo-beta-Lactamase. |
EP, MbetaL, QM/MM, TD-DFT |
| 8 |
2018 |
Partial purification and characterization of serine protease produced through fermentation of organic municipal solid wastes by Serratia marcescens A3 and Pseudomonas putida A2. |
Ea, MSW |
| 9 |
2017 |
A receptor dependent-4D QSAR approach to predict the activity of mutated enzymes. |
RD-4D-QSAR |
| 10 |
2017 |
Alzheimer's-Causing Mutations Shift Abeta Length by Destabilizing gamma-Secretase-Abetan Interactions. |
AD, APP, PSEN |
| 11 |
2017 |
Set of Fe(II)-3-Hydroxyflavonolate Enzyme-Substrate Model Complexes of Atypically Coordinated Mononuclear Non-Heme Fe(II)-Dependent Quercetin 2,4-Dioxygenase. |
Fe-2,4-QD, LRH |
| 12 |
2017 |
Simulating the slow to fast switch in cytochrome c oxidase catalysis by introducing a loop flip near the enzyme's cytochrome c (substrate) binding site. |
COX |
| 13 |
2016 |
Capture of a third Mg⁺ is essential for catalyzing DNA synthesis. |
--- |
| 14 |
2016 |
Enzyme Substrate Complex of the H200C Variant of Homoprotocatechuate 2,3-Dioxygenase: Mossbauer and Computational Studies. |
EFG, H200C, HPCD, ZFS |
| 15 |
2016 |
Modeling the Complete Catalytic Cycle of Aspartoacylase. |
ASPA, EP, MD, QM/MM |
| 16 |
2014 |
A series of Ni(II)-flavonolate complexes as structural and functional ES (enzyme-substrate) models of the Ni(II)-containing quercetin 2,3-dioxygenase. |
2,3-QD |
| 17 |
2014 |
Series of structural and functional models for the ES (enzyme-substrate) complex of the Co(II)-containing quercetin 2,3-dioxygenase. |
Co-2,3-QD |
| 18 |
2013 |
Flavonolate complexes of M(II) (M = Mn, Fe, Co, Ni, Cu, and Zn). Structural and functional models for the ES (enzyme-substrate) complex of quercetin 2,3-dioxygenase. |
2,3-QD |
| 19 |
2013 |
Modifying the catalytic preference of tributyrin in Bacillus thermocatenulatus lipase through in-silico modeling of enzyme-substrate complex. |
MD, SMD |
| 20 |
2013 |
On quantum mechanical--molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase. |
QM/MM, TI |
| 21 |
2013 |
Structure-based computational study of the hydrolysis of New Delhi metallo-beta-lactmase-1. |
NDM-1 |
| 22 |
2012 |
Active site intermediates in the reduction of O(2) by cytochrome oxidase, and their derivatives. |
--- |
| 23 |
2012 |
In situ monitoring of a trace intermediate during DNA phosphorylation by T4 polynucleotide kinase for transient kinetic studies. |
QCM, T4 PNK |
| 24 |
2011 |
Human butyrylcholinesterase-cocaine binding pathway and free energy profiles by molecular dynamics and potential of mean force simulations. |
BChE, bind, PMF |
| 25 |
2011 |
Influence of water on the formation of O2-reactive divalent metal enolate complexes of relevance to acireductone dioxygenases. |
--- |
| 26 |
2011 |
Mechanistic studies of the O2-dependent aliphatic carbon-carbon bond cleavage reaction of a nickel enolate complex. |
ARDs |
| 27 |
2011 |
Prechemistry versus preorganization in DNA replication fidelity. |
PMF |
| 28 |
2010 |
Correlation between the substrate structure and the rate of acetylcholinesterase hydrolysis modeled with the combined quantum mechanical/molecular mechanical studies. |
AChE, QM/MM |
| 29 |
2009 |
FT-IR spectroscopic studies on the molecular mechanism for substrate specificity/activation of medium-chain acyl-CoA dehydrogenase. |
MCADs |
| 30 |
2009 |
In vitro effect of ozagrel on mushroom tyrosinase. |
--- |
| 31 |
2009 |
Probing the specifics of substrate binding for cytochrome c oxidase: a computer assisted approach. |
COX |
| 32 |
2008 |
Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling. |
EP, QM/MM |
| 33 |
2008 |
Characterization of enzyme motions by solution NMR relaxation dispersion. |
CPMG, EP, RNase A, TIM |
| 34 |
2008 |
Transient kinetic studies of pH-dependent hydrolyses by exo-type carboxypeptidase P on a 27-MHz quartz crystal microbalance. |
cat, QCM |
| 35 |
2008 |
Transient kinetic studies of protein hydrolyses by endo- and exo-proteases on a 27 MHz quartz-crystal microbalance. |
--- |
| 36 |
2007 |
A phage antibody to the active site of human placental alkaline phosphatase with higher affinity to the enzyme-substrate complex. |
AP, PLAP, pNPP |
| 37 |
2007 |
Live-cell imaging of enzyme-substrate interaction reveals spatial regulation of PTP1B. |
RTKs |
| 38 |
2007 |
Spectroscopic and electronic structure study of the enzyme-substrate complex of intradiol dioxygenases: substrate activation by a high-spin ferric non-heme iron site. |
3,4-PCD, CD, LMCT, MCD, PCA |
| 39 |
2006 |
Molecular Modeling the Reaction Mechanism of Serine-Carboxyl Peptidases. |
TI |
| 40 |
2006 |
Uncoupling of nucleotide flipping and DNA bending by the t4 pyrimidine dimer DNA glycosylase. |
2AP, T-T, T4-pdg |
| 41 |
2004 |
Regulation of enzyme-substrate complexation by a substrate conjugated with a phospholipid polymer. |
AAP, HPPA, HRP |
| 42 |
2003 |
A method for determining two substrates binding in the same active site of cytochrome P450BM3: an explanation of high energy omega product formation. |
--- |
| 43 |
2003 |
Catalytic properties of an endogenous beta-lactamase responsible for the resistance of Azospirillum lipoferum to beta-lactam antibiotics. |
cat |
| 44 |
2003 |
Theoretical perspectives on the reaction mechanism of serine proteases: the reaction free energy profiles of the acylation process. |
--- |
| 45 |
2002 |
Kinetic properties of the enzyme-substrate system: a basis for immediate temperature compensation. |
--- |
| 46 |
2002 |
Thermodynamic and activation parameters for the hydrolysis of amylose with Bacillus alpha-amylases in a diluted anionic surfactant solution. |
CMC, SDS |
| 47 |
2001 |
Cobalt(II) and copper(II) binding of Bacillus cereus trinuclear phospholipase C: a novel 1H NMR spectrum of a 'Tri-Cu(II)' center in protein. |
--- |
| 48 |
1998 |
Millisecond Laue structures of an enzyme-product complex using photocaged substrate analogs. |
--- |
| 49 |
1996 |
Inhibition patterns of a model complex mimicking the reductive half-reaction of sulphite oxidase. |
EI, ESI |
| 50 |
1996 |
Purification of a mammalian homologue of Escherichia coli endonuclease III: identification of a bovine pyrimidine hydrate-thymine glycol DNAse/AP lyase by irreversible cross linking to a thymine glycol-containing oligoxynucleotide. |
--- |
| 51 |
1995 |
Kinetic characterization of enzyme forms involved in metal ion activation and inhibition of myo-inositol monophosphatase. |
--- |
| 52 |
1994 |
Kinetics of hydrolysis of dansyl peptide substrates by thermolysin: analysis of fluorescence changes and determination of steady-state kinetic parameters. |
--- |
| 53 |
1993 |
A physical assay for and kinetic analysis of the interactions between M1 RNA and tRNA precursor substrates. |
--- |
| 54 |
1993 |
Evidence for retention of biological activity of a non-heme iron enzyme adsorbed on a silver colloid: a surface-enhanced resonance Raman scattering study. |
CCD, EI, RRS, SERRS, TCC |
| 55 |
1987 |
Free energy differences between enzyme bound states. |
EP |
| 56 |
1987 |
pH Effects on the Activity and Regulation of the NAD Malic Enzyme. |
--- |
| 57 |
1983 |
Halogenated protocatechuates as substrates for protocatechuate dioxygenase from Pseudomonas cepacia. |
--- |
| 58 |
1982 |
Clofibric acid and phenylpyruvic acid as biochemical probes for studying soluble bovine liver branched chain ketoacid dehydrogenase. |
ESI |
| 59 |
1979 |
Determination of enzyme mechanisms by radiationless energy transfer kinetics. |
RET |
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