Published in PLoS One on June 26, 2012
Biochemical and mutational analysis of a novel nicotinamidase from Oceanobacillus iheyensis HTE831. PLoS One (2013) 0.89
The evolutionary portrait of metazoan NAD salvage. PLoS One (2013) 0.77
How does (E)-2-(acetamidomethylene)succinate bind to its hydrolase? From the binding process to the final result. PLoS One (2013) 0.75
Ranking of Molecular Biomarker Interaction with Targeted DNA Nucleobases via Full Atomistic Molecular Dynamics. Sci Rep (2016) 0.75
Molecular simulation assisted identification of Ca(2+) binding residues in TMEM16A. J Comput Aided Mol Des (2015) 0.75
VMD: visual molecular dynamics. J Mol Graph (1996) 117.02
Scalable molecular dynamics with NAMD. J Comput Chem (2005) 59.49
All-atom empirical potential for molecular modeling and dynamics studies of proteins. J Phys Chem B (1998) 54.00
Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A Gen Phys (1985) 26.82
Mutations in pncA, a gene encoding pyrazinamidase/nicotinamidase, cause resistance to the antituberculous drug pyrazinamide in tubercle bacillus. Nat Med (1996) 8.94
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. J Comput Chem (2010) 8.79
Pyrazinamide susceptibility and amidase activity of tubercle bacilli. Am Rev Respir Dis (1967) 5.45
From genetic footprinting to antimicrobial drug targets: examples in cofactor biosynthetic pathways. J Bacteriol (2002) 4.66
The curious characteristics of pyrazinamide: a review. Int J Tuberc Lung Dis (2003) 4.48
Pyrazinamide inhibits trans-translation in Mycobacterium tuberculosis. Science (2011) 4.13
Calculating potentials of mean force from steered molecular dynamics simulations. J Chem Phys (2004) 3.81
NAD+ metabolism in health and disease. Trends Biochem Sci (2006) 3.45
A plasmid-encoded nicotinamidase (PncA) is essential for infectivity of Borrelia burgdorferi in a mammalian host. Mol Microbiol (2003) 3.17
Overcoming free energy barriers using unconstrained molecular dynamics simulations. J Chem Phys (2004) 3.07
Pre-B-cell colony-enhancing factor, whose expression is up-regulated in activated lymphocytes, is a nicotinamide phosphoribosyltransferase, a cytosolic enzyme involved in NAD biosynthesis. Eur J Immunol (2002) 2.60
Enzymology of NAD+ synthesis. Adv Enzymol Relat Areas Mol Biol (1999) 1.84
Relationship between pyrazinamide resistance, loss of pyrazinamidase activity, and mutations in the pncA locus in multidrug-resistant clinical isolates of Mycobacterium tuberculosis. Antimicrob Agents Chemother (1999) 1.69
NAD+ and vitamin B3: from metabolism to therapies. J Pharmacol Exp Ther (2007) 1.67
Biosynthesis and recycling of nicotinamide cofactors in mycobacterium tuberculosis. An essential role for NAD in nonreplicating bacilli. J Biol Chem (2008) 1.62
Crystal structure and mechanism of catalysis of a pyrazinamidase from Pyrococcus horikoshii. Biochemistry (2001) 1.54
Characterization of Mycobacterium tuberculosis nicotinamidase/pyrazinamidase. FEBS J (2008) 1.49
The role of pyrazinamide in tuberculosis chemotherapy. Chest (1988) 1.48
Molecular characterization of pncA gene mutations in Mycobacterium tuberculosis clinical isolates from China. Epidemiol Infect (2000) 1.32
Effect of pyrazinamidase activity on pyrazinamide resistance in Mycobacterium tuberculosis. Tuberculosis (Edinb) (2009) 1.29
Crystal structure of the pyrazinamidase of Mycobacterium tuberculosis: insights into natural and acquired resistance to pyrazinamide. PLoS One (2011) 1.27
pncA mutations in pyrazinamide-resistant Mycobacterium tuberculosis clinical isolates from the southeast region of Brazil. J Antimicrob Chemother (2006) 1.21
pncA mutations in pyrazinamide-resistant Mycobacterium tuberculosis isolates in Portugal. Antimicrob Agents Chemother (2004) 1.17
Specificity and mechanism of Acinetobacter baumanii nicotinamidase: implications for activation of the front-line tuberculosis drug pyrazinamide. Angew Chem Int Ed Engl (2009) 1.14
Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems. J Comput Chem (2004) 1.08
Brucella abortus nicotinamidase (PncA) contributes to its intracellular replication and infectivity in mice. FEMS Microbiol Lett (2004) 1.03
Overview of anti-tuberculosis (TB) drugs and their resistance mechanisms. Mini Rev Med Chem (2007) 1.03
The paradox of pyrazinamide: an update on the molecular mechanisms of pyrazinamide resistance in Mycobacteria. J Commun Dis (2006) 0.99
Characterization of nicotinamidases: steady state kinetic parameters, classwide inhibition by nicotinaldehydes, and catalytic mechanism. Biochemistry (2010) 0.98
Characterization of pncA mutations in pyrazinamide-resistant Mycobacterium tuberculosis in Brazil. Antimicrob Agents Chemother (2005) 0.96
High-resolution crystal structures of Streptococcus pneumoniae nicotinamidase with trapped intermediates provide insights into the catalytic mechanism and inhibition by aldehydes . Biochemistry (2010) 0.88
Distribution of work in isothermal nonequilibrium processes. Phys Rev E Stat Nonlin Soft Matter Phys (2004) 0.87
Insight into the dynamic interaction of different carbohydrates with human surfactant protein D: molecular dynamics simulations. J Phys Chem B (2010) 0.81
Theoretical improvement of the specific inhibitor of human carbonic anhydrase VII. Comput Biol Chem (2011) 0.77
Genome-wide association study identifies a susceptibility locus for schizophrenia in Han Chinese at 11p11.2. Nat Genet (2011) 2.13
Molecular docking: a powerful approach for structure-based drug discovery. Curr Comput Aided Drug Des (2011) 1.53
Theoretical studies of ground and excited electronic States in a series of rhenium(i) bipyridine complexes containing diarylethynyl-based structure. Inorg Chem (2004) 1.39
iTRAQ protein profile analysis of Citrus sinensis roots in response to long-term boron-deficiency. J Proteomics (2013) 1.38
The molecular mechanism by which PIP(2) opens the intracellular G-loop gate of a Kir3.1 channel. Biophys J (2012) 1.10
Enhancement of virus-induced gene silencing in tomato by low temperature and low humidity. Mol Cells (2006) 1.01
Role of adjuvant radiotherapy for stage II thymoma after complete tumor resection. Int J Radiat Oncol Biol Phys (2010) 0.96
EphrinBs/EphBs signaling is involved in modulation of spinal nociceptive processing through a mitogen-activated protein kinases-dependent mechanism. Anesthesiology (2010) 0.89
Acid solution is a suitable medium for introducing QX-314 into nociceptors through TRPV1 channels to produce sensory-specific analgesic effects. PLoS One (2011) 0.87
Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods. J Mol Model (2011) 0.85
Theoretical studies on structures and spectroscopic properties of a series of novel mixed-ligand Ir(III) complexes [Ir(Mebib)(ppy)X]. Dalton Trans (2007) 0.83
Phosphatidylinositol 3-kinase mediates pain behaviors induced by activation of peripheral ephrinBs/EphBs signaling in mice. Pharmacol Biochem Behav (2010) 0.83
Molecular dynamic investigations of the mutational effects on structural characteristics and tunnel geometry in CYP17A1. J Chem Inf Model (2013) 0.82
Highlighting a π-π interaction: a protein modeling and molecular dynamics simulation study on Anopheles gambiae glutathione S-transferase 1-2. J Mol Model (2013) 0.81
Molecular dynamics simulations studies and free energy analysis on inhibitors of MDM2-p53 interaction. J Mol Graph Model (2013) 0.80
DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands: geometries, electronic structures, absorption, and phosphorescence properties. J Comput Chem (2010) 0.80
[Clinical observation on electroacupuncture combined with medicine for treatment of acute gouty arthritis]. Zhongguo Zhen Jiu (2005) 0.79
Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism. J Mol Model (2012) 0.79
Structural and dynamic basis of human cytochrome P450 7B1: a survey of substrate selectivity and major active site access channels. Chemistry (2012) 0.79
Theoretical studies of the spectroscopic properties of [Pt(trpy)C[triple bond]CR]+ (trpy = 2,2',6',2"-terpyridine; R = H, CH2OH, and C6H5). J Phys Chem A (2005) 0.79
Mechanism of Ir(ppy)2(N--N)+ (N--N = 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: density functional theory and time-dependent density functional theory studies. J Phys Chem A (2008) 0.78
Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene. Phys Chem Chem Phys (2014) 0.78
Homology modeling and molecular dynamics study on N-acetylneuraminate lyase. J Mol Model (2008) 0.78
Constant pH molecular dynamics (CpHMD) and mutation studies: insights into AaegOBP1 pH-induced ligand releasing mechanism. Biochim Biophys Acta (2012) 0.78
Theoretical studies on structures and spectroscopic properties of cyclometalated gold(III) complexes. J Phys Chem A (2009) 0.78
Insights into the drug resistance induced by the BaDHPS mutations: molecular dynamic simulations and MM/GBSA studies. J Biomol Struct Dyn (2012) 0.77
Predicting protein interactions by Brownian dynamics simulations. J Biomed Biotechnol (2012) 0.77
Theoretical improvement of the specific inhibitor of human carbonic anhydrase VII. Comput Biol Chem (2011) 0.77
Homology modeling and S(N)2 displacement reaction of fluoroacetate dehalogenase from Burkholderia sp. FA1. Biochem Biophys Res Commun (2004) 0.77
Insights into the thermal stabilization and conformational transitions of DNA by hyperthermophile protein Sso7d: molecular dynamics simulations and MM-PBSA analysis. J Biomol Struct Dyn (2012) 0.77
Heparin makes differences: a molecular dynamics simulation study on the human βII-tryptase monomer. Mol Biosyst (2014) 0.77
[Effect of scalp acupuncture on the expression of NF-kappaB mRNA, COX-2 mRNA and their proteins in rats with acute cerebral ischemia-reperfusion injury]. Zhen Ci Yan Jiu (2009) 0.77
Theoretical studies on structures and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, [Ru(Hmtcterpy)(NCS)3]n- (m = 0, 1, 2, and 3; n = 4, 3, 2, and 1). Inorg Chem (2008) 0.77
Theoretical studies on structures and spectroscopic properties of a series of novel cationic [trans-(C/N)2Ir(PH3)2]+ (C/N = ppy, bzq, ppz, dfppy). J Phys Chem A (2007) 0.77
Efficient blue-emitting Ir(III) complexes with phosphine carbanion-based ancillary ligand: a DFT study. J Phys Chem A (2011) 0.77
Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI. J Mol Model (2013) 0.77
Molecular basis of the recognition of arachidonic acid by cytochrome P450 2E1 along major access tunnel. Biopolymers (2015) 0.76
Insights into the folding and unfolding processes of wild-type and mutated SH3 domain by molecular dynamics and replica exchange molecular dynamics simulations. PLoS One (2013) 0.76
Insights into the effects of mutations on Cren7-DNA binding using molecular dynamics simulations and free energy calculations. Phys Chem Chem Phys (2015) 0.76
A comparative analysis of binding sites between mouse CYP2C38 and CYP2C39 based on homology modeling, molecular dynamics simulation and docking studies. Biochim Biophys Acta (2009) 0.76
DJ-1: a promising marker in metastatic uveal melanoma. J Cancer Res Clin Oncol (2014) 0.76
An ab initio study on luminescent properties and aurophilic attraction of binuclear gold(I) complexes with phosphinothioether ligands. Inorg Chem (2004) 0.76
Bio-activation of 4-alkyl analogs of 1,4-dihydropyridine mediated by cytochrome P450 enzymes. J Biol Inorg Chem (2015) 0.76
Exploring the mechanism how Marburg virus VP35 recognizes and binds dsRNA by molecular dynamics simulations and free energy calculations. Biopolymers (2014) 0.76
Analysis of a three-dimensional structure of human acidic mammalian chitinase obtained by homology modeling and ligand binding studies. J Mol Model (2008) 0.75
How does (E)-2-(acetamidomethylene)succinate bind to its hydrolase? From the binding process to the final result. PLoS One (2013) 0.75
Influence of hyperthermophilic protein Cren7 on the stability and conformation of DNA: insights from molecular dynamics simulation and free energy analysis. J Phys Chem B (2012) 0.75
[Correlation between atmospheric PM2.5 concentration and meteorological factors during summer and autumn in Beijing, China]. Ying Yong Sheng Tai Xue Bao (2014) 0.75
Theoretical studies on the interaction of ruthenium sensitizers and redox couple in different deprotonation situations. J Phys Chem A (2014) 0.75
[The heterogeneity of dopaminergic neurons in ventral tegmental area]. Sheng Li Ke Xue Jin Zhan (2014) 0.75
Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex. J Mol Model (2014) 0.75
Theoretical research on the effect of regulated π-conjugation on the photophysical properties of Ir(III) complexes. Phys Chem Chem Phys (2015) 0.75
[Simulation and analysis of polarization characteristics for real sea surface sunglint]. Guang Pu Xue Yu Guang Pu Fen Xi (2011) 0.75
Protonation-triggered conversion between single- and triple-stranded helices with a visible fluorescence change. Angew Chem Int Ed Engl (2010) 0.75
A theoretical study of the low-lying electronic states of the AlCCH radical and its ions. J Phys Chem A (2010) 0.75
Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC. Spectrochim Acta A Mol Biomol Spectrosc (2013) 0.75
[Effect of electroacupuncture stimulation of "Fenglong" (ST 40) on expression of inflammatory cytokines of celiac macrophages in hyperlipidemia rats]. Zhen Ci Yan Jiu (2014) 0.75
Theoretical insights into the reductive metabolism of CCl4 by cytochrome P450 enzymes and the CCl4-dependent suicidal inactivation of P450. Dalton Trans (2014) 0.75
Theoretical studies on low-lying electronic states of cyanocarbene HCCN and its ionic states. J Phys Chem A (2008) 0.75
[Stereoscopic remote sensing used in monitoring Enteromorpha Prolifra disaster in Chinese Yellow Sea]. Guang Pu Xue Yu Guang Pu Fen Xi (2011) 0.75
A theoretical analysis of the phosphorescence efficiencies of Cu(i) complexes. Dalton Trans (2014) 0.75
Ultrafast self-healing of polymer toward strength restoration. ACS Appl Mater Interfaces (2014) 0.75
Insights into the phosphatase and the synthase activities of human bisphosphoglycerate mutase: a quantum mechanics/molecular mechanics simulation. Phys Chem Chem Phys (2014) 0.75
[Influence of ozone on snap bean under ambient air in two sites of northern China]. Huan Jing Ke Xue (2014) 0.75
Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands. J Mol Model (2014) 0.75
On the viability of cyclometalated Ru(II) complexes as dyes in DSSC regulated by COOH group, a DFT study. Phys Chem Chem Phys (2010) 0.75
The molecular configuration of a DOPA/ST monolayer at the air-water interface: a molecular dynamics study. Phys Chem Chem Phys (2014) 0.75
[Observation on the therapeutic effect of electroacupuncture of Jiaji (EX-B 2) plus regional encircled needling for herpes zoster]. Zhen Ci Yan Jiu (2009) 0.75
A new strategy for simultaneously enhancing nonlinear optical response and electron stability in novel cup-saucer⁺-cage⁻-shaped sandwich electride molecules with an excess electron protected inside the cage. Dalton Trans (2015) 0.75
Fosfomycin induced structural change in fosfomycin resistance kinases FomA: molecular dynamics and molecular docking studies. J Mol Model (2014) 0.75
Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA. J Mol Model (2014) 0.75
CASSCF/CASPT2 calculation of the low-lying electronic states of the CH3Se neutral radical and its cation. J Phys Chem A (2010) 0.75
[Effects of electroacupuncture at "Fenglong" (ST 40) on formation of macrophage-derived foam cell and efflux of cholesterol in hyperlipidemia rats]. Zhongguo Zhen Jiu (2014) 0.75