Published in J Med Chem on March 25, 2004
Benchmarking sets for molecular docking. J Med Chem (2006) 5.57
Selective chemical probe inhibitor of Stat3, identified through structure-based virtual screening, induces antitumor activity. Proc Natl Acad Sci U S A (2007) 4.77
Integrated Modeling Program, Applied Chemical Theory (IMPACT). J Comput Chem (2005) 3.71
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. J Comput Aided Mol Des (2013) 2.93
Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search. J Comput Aided Mol Des (2007) 2.79
Small-molecule CD4 mimics interact with a highly conserved pocket on HIV-1 gp120. Structure (2008) 2.74
Structural basis for G9a-like protein lysine methyltransferase inhibition by BIX-01294. Nat Struct Mol Biol (2009) 2.50
Development and validation of a modular, extensible docking program: DOCK 5. J Comput Aided Mol Des (2006) 2.50
Exploring biology with small organic molecules. Nature (2004) 2.33
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock. J Cheminform (2009) 1.85
Hierarchical docking of databases of multiple ligand conformations. Curr Top Med Chem (2005) 1.79
Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently. Chem Soc Rev (2015) 1.74
Cofilin is a pH sensor for actin free barbed end formation: role of phosphoinositide binding. J Cell Biol (2008) 1.61
Advances and challenges in protein-ligand docking. Int J Mol Sci (2010) 1.54
Variability in docking success rates due to dataset preparation. J Comput Aided Mol Des (2012) 1.54
Crystal Structure of the Human Cannabinoid Receptor CB1. Cell (2016) 1.50
Community benchmarks for virtual screening. J Comput Aided Mol Des (2008) 1.49
Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach. J Comput Chem (2005) 1.48
Location of the antidepressant binding site in the serotonin transporter: importance of Ser-438 in recognition of citalopram and tricyclic antidepressants. J Biol Chem (2009) 1.46
Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat Chem Biol (2016) 1.41
Human glucocorticoid receptor beta binds RU-486 and is transcriptionally active. Mol Cell Biol (2007) 1.41
The BH3 alpha-helical mimic BH3-M6 disrupts Bcl-X(L), Bcl-2, and MCL-1 protein-protein interactions with Bax, Bak, Bad, or Bim and induces apoptosis in a Bax- and Bim-dependent manner. J Biol Chem (2010) 1.39
Molecular approaches towards the inhibition of the signal transducer and activator of transcription 3 (Stat3) protein. ChemMedChem (2008) 1.38
Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases. J Mol Biol (2010) 1.37
Small-molecule-mediated stabilization of familial amyotrophic lateral sclerosis-linked superoxide dismutase mutants against unfolding and aggregation. Proc Natl Acad Sci U S A (2005) 1.36
A chemical genomic analysis of decoquinate, a Plasmodium falciparum cytochrome b inhibitor. ACS Chem Biol (2011) 1.31
Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. J Chem Inf Model (2007) 1.29
Structure of a peptidoglycan amidase effector targeted to Gram-negative bacteria by the type VI secretion system. Cell Rep (2012) 1.28
Surflex-Dock: Docking benchmarks and real-world application. J Comput Aided Mol Des (2012) 1.27
Shape shifting leads to small-molecule allosteric drug discovery. Chem Biol (2008) 1.27
Docking validation resources: protein family and ligand flexibility experiments. J Chem Inf Model (2010) 1.25
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results. J Comput Aided Mol Des (2008) 1.25
Fluoxetine (Prozac) binding to serotonin transporter is modulated by chloride and conformational changes. J Neurosci (2009) 1.23
Bias, reporting, and sharing: computational evaluations of docking methods. J Comput Aided Mol Des (2007) 1.21
NNScore: a neural-network-based scoring function for the characterization of protein-ligand complexes. J Chem Inf Model (2010) 1.21
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide. J Comput Aided Mol Des (2012) 1.21
Novel allosteric sites on Ras for lead generation. PLoS One (2011) 1.20
Structural basis of cell wall cleavage by a staphylococcal autolysin. PLoS Pathog (2010) 1.20
Validation of molecular docking programs for virtual screening against dihydropteroate synthase. J Chem Inf Model (2009) 1.19
Development of a unique small molecule modulator of CXCR4. PLoS One (2012) 1.18
Homology modeling of opioid receptor-ligand complexes using experimental constraints. AAPS J (2005) 1.18
Chemical modulation of chaperone-mediated autophagy by retinoic acid derivatives. Nat Chem Biol (2013) 1.18
Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring. J Chem Inf Model (2007) 1.18
High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations. PLoS Comput Biol (2009) 1.18
CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series. J Chem Inf Model (2013) 1.17
Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2. Nat Chem Biol (2013) 1.16
Computation-facilitated assignment of the function in the enolase superfamily: a regiochemically distinct galactarate dehydratase from Oceanobacillus iheyensis . Biochemistry (2009) 1.12
Identification of novel adenosine A(2A) receptor antagonists by virtual screening. J Med Chem (2012) 1.10
FINDSITE(comb): a threading/structure-based, proteomic-scale virtual ligand screening approach. J Chem Inf Model (2012) 1.09
DOCK 6: Impact of new features and current docking performance. J Comput Chem (2015) 1.07
Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening. Bioorg Med Chem (2010) 1.06
Allosteric inhibition of human porphobilinogen synthase. J Biol Chem (2009) 1.06
Antiviral compounds discovered by virtual screening of small-molecule libraries against dengue virus E protein. ACS Chem Biol (2008) 1.06
A small-molecule E2F inhibitor blocks growth in a melanoma culture model. Cancer Res (2008) 1.05
Structure and inhibition of the SARS coronavirus envelope protein ion channel. PLoS Pathog (2009) 1.04
Small-molecule inhibitors of the TLR3/dsRNA complex. J Am Chem Soc (2011) 1.04
Computational drug discovery. Acta Pharmacol Sin (2012) 1.04
Identification and characterization of coumestans as novel HCV NS5B polymerase inhibitors. Nucleic Acids Res (2008) 1.04
Inhibition of angiotensin-converting enzyme activity by flavonoids: structure-activity relationship studies. PLoS One (2012) 1.04
Design, synthesis, and antiviral activity of entry inhibitors that target the CD4-binding site of HIV-1. J Med Chem (2012) 1.02
A neutral diphosphate mimic crosslinks the active site of human O-GlcNAc transferase. Nat Chem Biol (2011) 1.02
Farnesyl diphosphate synthase inhibitors from in silico screening. Chem Biol Drug Des (2013) 1.02
AutoGrow: a novel algorithm for protein inhibitor design. Chem Biol Drug Des (2009) 1.01
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database. J Chem Phys (2009) 1.01
Improving database enrichment through ensemble docking. J Comput Aided Mol Des (2008) 1.00
Structure-activity relationship studies of flavonoids as potent inhibitors of human platelet 12-hLO, reticulocyte 15-hLO-1, and prostate epithelial 15-hLO-2. Bioorg Med Chem (2007) 1.00
Systematic exploitation of multiple receptor conformations for virtual ligand screening. PLoS One (2011) 0.99
Exploring protein flexibility: incorporating structural ensembles from crystal structures and simulation into virtual screening protocols. J Phys Chem B (2012) 0.99
Homology models of the HIV-1 attachment inhibitor BMS-626529 bound to gp120 suggest a unique mechanism of action. Proteins (2014) 0.99
Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors. J Comput Aided Mol Des (2012) 0.99
Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening. J Med Chem (2010) 0.99
Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions. Bioorg Med Chem Lett (2010) 0.98
Docking, virtual high throughput screening and in silico fragment-based drug design. J Cell Mol Med (2009) 0.98
In silico docking and electrophysiological characterization of lacosamide binding sites on collapsin response mediator protein-2 identifies a pocket important in modulating sodium channel slow inactivation. J Biol Chem (2010) 0.98
Design, synthesis, and evaluation of small molecule Hsp90 probes. Bioorg Med Chem (2011) 0.97
Activation of PPARδ: from computer modelling to biological effects. Br J Pharmacol (2014) 0.97
Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures. J Chem Inf Model (2009) 0.96
Substrate specificity changes for human reticulocyte and epithelial 15-lipoxygenases reveal allosteric product regulation. Biochemistry (2008) 0.96
Electrostatics of ligand binding: parametrization of the generalized Born model and comparison with the Poisson-Boltzmann approach. J Phys Chem B (2006) 0.96
Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches. Toxicol Appl Pharmacol (2013) 0.96
Affinity of aporphines for the human 5-HT2A receptor: insights from homology modeling and molecular docking studies. Bioorg Med Chem (2010) 0.95
Enhanced ranking of PknB Inhibitors using data fusion methods. J Cheminform (2013) 0.95
Experimental and structural testing module to analyze paralogue-specificity and affinity in the Hsp90 inhibitors series. J Med Chem (2013) 0.94
Applying molecular dynamics simulations to identify rarely sampled ligand-bound conformational states of undecaprenyl pyrophosphate synthase, an antibacterial target. Chem Biol Drug Des (2011) 0.94
New aryl hydrocarbon receptor homology model targeted to improve docking reliability. J Chem Inf Model (2011) 0.94
A combined ligand- and structure-based virtual screening protocol identifies submicromolar PPARγ partial agonists. ChemMedChem (2011) 0.94
Experimental validation of FINDSITE(comb) virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders. J Cheminform (2014) 0.94
Structure-based identification and neutralization mechanism of tyrosine sulfate mimetics that inhibit HIV-1 entry. ACS Chem Biol (2011) 0.94
Biophysical probes reveal a "compromise" nature of the methyl-lysine binding pocket in L3MBTL1. J Am Chem Soc (2011) 0.94
Ligand binding mode prediction by docking: mdm2/mdmx inhibitors as a case study. J Chem Inf Model (2014) 0.93
Predictive power of molecular dynamics receptor structures in virtual screening. J Chem Inf Model (2011) 0.93
(2E)-3-(2-Bromo-phen-yl)-1-(5-bromo-thio-phen-2-yl)prop-2-en-1-one. Acta Crystallogr Sect E Struct Rep Online (2012) 0.93
Kinetic and structural investigations of the allosteric site in human epithelial 15-lipoxygenase-2. Biochemistry (2009) 0.93
Thiazolidinedione-based PI3Kα inhibitors: an analysis of biochemical and virtual screening methods. ChemMedChem (2011) 0.93
Can we use docking and scoring for hit-to-lead optimization? J Comput Aided Mol Des (2008) 0.93
Understanding the molecular basis of HBV drug resistance by molecular modeling. Antiviral Res (2008) 0.92
Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor. Sci Rep (2016) 0.92
CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma. J Chem Inf Model (2016) 0.91
QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism. J Chem Theory Comput (2009) 0.91
Luteolin is a novel p90 ribosomal S6 kinase (RSK) inhibitor that suppresses Notch4 signaling by blocking the activation of Y-box binding protein-1 (YB-1). Oncotarget (2013) 0.91
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem (2004) 15.51
Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J Med Chem (2006) 8.75
A hierarchical approach to all-atom protein loop prediction. Proteins (2004) 5.18
Novel procedure for modeling ligand/receptor induced fit effects. J Med Chem (2006) 4.74
Integrated Modeling Program, Applied Chemical Theory (IMPACT). J Comput Chem (2005) 3.71
Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding. Proc Natl Acad Sci U S A (2007) 3.33
Replica exchange with solute tempering: a method for sampling biological systems in explicit water. Proc Natl Acad Sci U S A (2005) 2.88
Role of the active-site solvent in the thermodynamics of factor Xa ligand binding. J Am Chem Soc (2008) 2.81
On the role of the crystal environment in determining protein side-chain conformations. J Mol Biol (2002) 2.73
Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests. J Comput Chem (2002) 2.59
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. J Comput Aided Mol Des (2006) 2.53
Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules. J Comput Aided Mol Des (2007) 2.46
Toward better refinement of comparative models: predicting loops in inexact environments. Proteins (2008) 2.06
Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins. J Phys Chem B (2008) 1.90
Mechanistic studies on the hydroxylation of methane by methane monooxygenase. Chem Rev (2003) 1.89
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. J Am Chem Soc (2015) 1.76
Prediction of Protein Loop Conformations using the AGBNP Implicit Solvent Model and Torsion Angle Sampling. J Chem Theory Comput (2008) 1.72
Long loop prediction using the protein local optimization program. Proteins (2006) 1.64
Intermediates in dioxygen activation by methane monooxygenase: a QM/MM study. J Am Chem Soc (2007) 1.50
Electronic structure of tubular aromatic molecules derived from the metallic (5,5) armchair single wall carbon nanotube. J Am Chem Soc (2004) 1.46
Use of an induced fit receptor structure in virtual screening. Chem Biol Drug Des (2006) 1.40
Assignment of polar states for protein amino acid residues using an interaction cluster decomposition algorithm and its application to high resolution protein structure modeling. Proteins (2007) 1.39
Dioxygen activation in methane monooxygenase: a theoretical study. J Am Chem Soc (2004) 1.38
ConfGen: a conformational search method for efficient generation of bioactive conformers. J Chem Inf Model (2010) 1.37
Computational modeling of the catalytic reaction in triosephosphate isomerase. J Mol Biol (2004) 1.36
Replica exchange with solute scaling: a more efficient version of replica exchange with solute tempering (REST2). J Phys Chem B (2011) 1.35
Successful prediction of the intra- and extracellular loops of four G-protein-coupled receptors. Proc Natl Acad Sci U S A (2011) 1.30
Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450. Proc Natl Acad Sci U S A (2003) 1.30
Structural analysis of protein dynamics by MD simulations and NMR spin-relaxation. Proteins (2008) 1.29
Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. J Chem Inf Model (2007) 1.29
Hydroxylation of methane by non-heme diiron enzymes: molecular orbital analysis of C-H bond activation by reactive intermediate Q. J Am Chem Soc (2002) 1.25
The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling. Proteins (2011) 1.25
Protein side-chain dynamics and residual conformational entropy. J Am Chem Soc (2009) 1.25
Mixed quantum mechanical/molecular mechanical (QM/MM) study of the deacylation reaction in a penicillin binding protein (PBP) versus in a class C beta-lactamase. J Am Chem Soc (2004) 1.22
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide. J Comput Aided Mol Des (2012) 1.21
A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations. J Comput Chem (2003) 1.16
Computational prediction of native protein ligand-binding and enzyme active site sequences. Proc Natl Acad Sci U S A (2005) 1.14
Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study. J Am Chem Soc (2004) 1.13
Reversible surface oxidation and efficient luminescence quenching in semiconductor single-wall carbon nanotubes. J Am Chem Soc (2004) 1.12
What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomolecules. J Comput Chem (2006) 1.12
On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities. Proc Natl Acad Sci U S A (2012) 1.12
Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases. ChemMedChem (2011) 1.11
Serial replica exchange. J Phys Chem B (2007) 1.11
Substrate hydroxylation in methane monooxygenase: quantitative modeling via mixed quantum mechanics/molecular mechanics techniques. J Am Chem Soc (2005) 1.10
Reversible dioxygen binding to hemerythrin. J Am Chem Soc (2003) 1.09
Reactions of methane monooxygenase intermediate Q with derivatized methanes. J Am Chem Soc (2002) 1.08
Theoretical study of cisplatin binding to purine bases: why does cisplatin prefer guanine over adenine? J Am Chem Soc (2003) 1.06
Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory. J Phys Chem B (2006) 1.06
Conformational equilibrium of cytochrome P450 BM-3 complexed with N-palmitoylglycine: a replica exchange molecular dynamics study. J Am Chem Soc (2006) 1.05
New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies. Bioorg Med Chem (2006) 1.04
Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery. J Am Chem Soc (2006) 1.04
Replica exchange with solute tempering: efficiency in large scale systems. J Phys Chem B (2007) 1.03
Prediction of side-chain conformations on protein surfaces. Proteins (2007) 1.03
A displaced-solvent functional analysis of model hydrophobic enclosures. J Chem Theory Comput (2010) 1.02
High-resolution prediction of protein helix positions and orientations. Proteins (2004) 1.02
Single-molecule conductance through multiple π-π-stacked benzene rings determined with direct electrode-to-benzene ring connections. J Am Chem Soc (2011) 1.02
Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability. J Phys Chem B (2005) 1.00
An automatic method for predicting transmembrane protein structures using cryo-EM and evolutionary data. Biophys J (2004) 1.00
Progress in super long loop prediction. Proteins (2011) 0.94
Structure-based identification and neutralization mechanism of tyrosine sulfate mimetics that inhibit HIV-1 entry. ACS Chem Biol (2011) 0.94
Complete protein structure determination using backbone residual dipolar couplings and sidechain rotamer prediction. J Struct Funct Genomics (2002) 0.93
Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models. Faraday Discuss (2010) 0.93
Theoretical study on the stability of N-glycosyl bonds: why does N7-platination not promote depurination? J Am Chem Soc (2002) 0.92
Multicolor live-cell chemical imaging by isotopically edited alkyne vibrational palette. J Am Chem Soc (2014) 0.92
QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism. J Chem Theory Comput (2009) 0.91
Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions. J Chem Phys (2008) 0.91
Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid. J Chem Theory Comput (2009) 0.91
Sequence optimization and designability of enzyme active sites. Proc Natl Acad Sci U S A (2005) 0.91
Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling. Acta Crystallogr D Biol Crystallogr (2008) 0.91
Flexible ligand docking with Glide. Curr Protoc Bioinformatics (2007) 0.90
Thermal equilibrium of high- and low-spin forms of cytochrome P450 BM-3: repositioning of the substrate? J Am Chem Soc (2005) 0.89
Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase. J Am Chem Soc (2002) 0.89
Density functional localized orbital corrections for transition metals. J Chem Phys (2008) 0.88
Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energies. J Chem Theory Comput (2011) 0.88
The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study. J Am Chem Soc (2006) 0.86
IDSite: An accurate approach to predict P450-mediated drug metabolism. J Chem Theory Comput (2011) 0.86
Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylases. J Am Chem Soc (2011) 0.85
Nuclear-magnetic-resonance shielding constants calculated by pseudospectral methods. J Chem Phys (2005) 0.84
Electronic structure of 1 to 2 nm diameter silicon core/shell nanocrystals: surface chemistry, optical spectra, charge transfer, and doping. J Am Chem Soc (2003) 0.84
Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors. J Med Chem (2002) 0.84
Localized orbital corrections for the calculation of barrier heights in density functional theory. J Chem Theory Comput (2009) 0.84
Starting-structure dependence of nanosecond timescale intersubstate transitions and reproducibility of MD-derived order parameters. Proteins (2012) 0.83
The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark study. J Chem Theory Comput (2010) 0.82
Kinetics and thermodynamics of H. transfer from (eta5-C5R5)Cr(CO)3H (R = Ph, Me, H) to methyl methacrylate and styrene. J Am Chem Soc (2003) 0.82
Quantum chemical studies of methane monooxygenase: comparision with P450. Curr Opin Chem Biol (2002) 0.80
Loop prediction for a GPCR homology model: algorithms and results. Proteins (2012) 0.80
cis-[Pt(NH3)2(L)]2+/+ (L = Cl, H2O, NH3) binding to purines and CO: does pi-back-donation play a role? Inorg Chem (2003) 0.79
Competition of electrostatic and hydrophobic interactions between small hydrophobes and model enclosures. J Phys Chem B (2010) 0.79
A non-classical hydrogen bond in the molybdenum arene complex [eta 6-C6H5C6H3(Ph)OH]Mo(PMe3)3: evidence that hydrogen bonding facilitates oxidative addition of the O-H bond. Chem Commun (Camb) (2002) 0.79
Realistic cluster modeling of electron transport and trapping in solvated TiO2 nanoparticles. J Am Chem Soc (2012) 0.78
Prediction of Long Loops with Embedded Secondary Structure using the Protein Local Optimization Program. J Chem Theory Comput (2013) 0.78
A novel fold recognition method using composite predicted secondary structures. Proteins (2002) 0.78
Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method. J Phys Chem B (2014) 0.78
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation. Phys Chem Chem Phys (2012) 0.77