Published in J Mol Model on April 23, 2014
Design and Validation of Novel Chikungunya Virus Protease Inhibitors. Antimicrob Agents Chemother (2016) 0.78
Computational Approach Towards Exploring Potential Anti-Chikungunya Activity of Selected Flavonoids. Sci Rep (2016) 0.77
Chikungunya virus (CHIKV) inhibitors from natural sources: a medicinal chemistry perspective. J Nat Med (2015) 0.76
In silico study on anti-Chikungunya virus activity of hesperetin. PeerJ (2016) 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
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev (2001) 36.00
The Amber biomolecular simulation programs. J Comput Chem (2005) 28.84
CHARMM: the biomolecular simulation program. J Comput Chem (2009) 27.71
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem (2010) 25.20
Changing patterns of chikungunya virus: re-emergence of a zoonotic arbovirus. J Gen Virol (2007) 6.16
An epidemic of virus disease in Southern Province, Tanganyika Territory, in 1952-53. I. Clinical features. Trans R Soc Trop Med Hyg (1955) 4.94
Biology and pathogenesis of chikungunya virus. Nat Rev Microbiol (2010) 3.53
Characterization of reemerging chikungunya virus. PLoS Pathog (2007) 3.22
Glycoprotein organization of Chikungunya virus particles revealed by X-ray crystallography. Nature (2010) 2.90
Biomolecular modeling: Goals, problems, perspectives. Angew Chem Int Ed Engl (2006) 2.46
Clinical burden of chikungunya virus infection. Lancet Infect Dis (2008) 1.87
An animal model for studying the pathogenesis of chikungunya virus infection. Am J Trop Med Hyg (2008) 1.83
Neurological complications of Chikungunya virus infection. Neurol India (2009) 1.72
Comparative full genome analysis revealed E1: A226V shift in 2007 Indian Chikungunya virus isolates. Virus Res (2008) 1.64
Differential activities of cellular and viral macro domain proteins in binding of ADP-ribose metabolites. J Mol Biol (2008) 1.47
Alphavirus nsP3 functions to form replication complexes transcribing negative-strand RNA. J Virol (1994) 1.47
MetaPocket: a meta approach to improve protein ligand binding site prediction. OMICS (2009) 1.41
Genetic analysis of the nsP3 region of Sindbis virus: evidence for roles in minus-strand and subgenomic RNA synthesis. J Virol (1994) 1.40
Deletion and duplication mutations in the C-terminal nonconserved region of Sindbis virus nsP3: effects on phosphorylation and on virus replication in vertebrate and invertebrate cells. Virology (1994) 1.35
The crystal structures of Chikungunya and Venezuelan equine encephalitis virus nsP3 macro domains define a conserved adenosine binding pocket. J Virol (2009) 1.32
Chikungunya: a bending reality. Microbes Infect (2009) 1.27
Understanding the alphaviruses: recent research on important emerging pathogens and progress towards their control. Antiviral Res (2009) 1.17
Functional analysis of nsP3 phosphoprotein mutants of Sindbis virus. J Virol (2003) 1.10
Chikungunya virus: host pathogen interaction. Rev Med Virol (2011) 0.99
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease. J Mol Model (2011) 0.91
Molecular dynamics simulation of the heterodimeric mGluR2/5HT(2A) complex. An atomistic resolution study of a potential new target in psychiatric conditions. J Chem Inf Model (2009) 0.90
Chikungunya virus: emerging targets and new opportunities for medicinal chemistry. J Med Chem (2013) 0.89
Molecular insight into the specific binding of ADP-ribose to the nsP3 macro domains of chikungunya and Venezuelan equine encephalitis viruses: molecular dynamics simulations and free energy calculations. J Mol Graph Model (2010) 0.88
Towards accurate residue-residue hydrophobic contact prediction for alpha helical proteins via integer linear optimization. Proteins (2009) 0.82
Virtual high throughput screening in new lead identification. Comb Chem High Throughput Screen (2011) 0.77
Structure based design towards the identification of novel binding sites and inhibitors for the chikungunya virus envelope proteins. J Mol Graph Model (2013) 0.77
Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. J Phys Chem B (2006) 1.83
Atroposelective synthesis of axially chiral biaryl compounds. Angew Chem Int Ed Engl (2005) 1.61
Heparanase expression in gallbladder carcinoma and its correlation to prognosis. J Gastroenterol Hepatol (2007) 1.48
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction. J Phys Chem A (2007) 1.44
An in silico analysis of dynamic changes in microRNA expression profiles in stepwise development of nasopharyngeal carcinoma. BMC Med Genomics (2012) 1.36
Ion selectivity in channels and transporters. J Gen Physiol (2011) 1.22
Profiling diverse compounds by flux- and electrophysiology-based primary screens for inhibition of human Ether-à-go-go related gene potassium channels. Assay Drug Dev Technol (2010) 1.20
Evaluation of an ethnopharmacologically selected Bhutanese medicinal plants for their major classes of phytochemicals and biological activities. J Ethnopharmacol (2011) 1.10
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. J Am Chem Soc (2006) 1.09
The medicinal chemistry of dengue fever. J Med Chem (2009) 1.08
Extensive conformational transitions are required to turn on ATP hydrolysis in myosin. J Mol Biol (2008) 1.07
Selective inhibition of the K(ir)2 family of inward rectifier potassium channels by a small molecule probe: the discovery, SAR, and pharmacological characterization of ML133. ACS Chem Biol (2011) 1.06
Control of hepatitis C: a medicinal chemistry perspective. J Med Chem (2005) 1.03
Modulation of hERG potassium channel gating normalizes action potential duration prolonged by dysfunctional KCNQ1 potassium channel. Proc Natl Acad Sci U S A (2012) 1.03
Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization. J Chem Theory Comput (2008) 1.03
Revealing indigenous Indonesian traditional medicine: anti-infective agents. Nat Prod Commun (2011) 1.02
On the utilization of energy minimization to the study of ion selectivity. Biophys J (2009) 0.99
Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin. Proc Natl Acad Sci U S A (2008) 0.98
Ethnobotanical authentication and identification of Khrog-sman (Lower Elevation Medicinal Plants) of Bhutan. J Ethnopharmacol (2011) 0.96
The Discovery and Characterization of ML218: A Novel, Centrally Active T-Type Calcium Channel Inhibitor with Robust Effects in STN Neurons and in a Rodent Model of Parkinson's Disease. ACS Chem Neurosci (2011) 0.96
Two-photon fluorescence and second-harmonic generation imaging of collagen in human tissue based on multiphoton microscopy. Scanning (2011) 0.93
Phenylpropanoids and furanocoumarins as antibacterial and antimalarial constituents of the Bhutanese medicinal plant Pleurospermum amabile. Nat Prod Commun (2014) 0.92
Selectivity of externally facing ion-binding sites in the Na/K pump to alkali metals and organic cations. Proc Natl Acad Sci U S A (2010) 0.92
GC/GC-MS analysis, isolation and identification of bioactive essential oil components from the Bhutanese medicinal plant, Pleurospermum amabile. Nat Prod Commun (2013) 0.91
Identification of (R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide, ML277, as a novel, potent and selective K(v)7.1 (KCNQ1) potassium channel activator. Bioorg Med Chem Lett (2012) 0.91
Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field. Faraday Discuss (2013) 0.90
A new protoberberine alkaloid from Meconopsis simplicifolia (D. Don) Walpers with potent antimalarial activity against a multidrug resistant Plasmodium falciparum strain. J Ethnopharmacol (2013) 0.90
An assessment of the Bhutanese traditional medicine for its ethnopharmacology, ethnobotany and ethnoquality: Textual understanding and the current practices. J Ethnopharmacol (2013) 0.89
Chikungunya virus: emerging targets and new opportunities for medicinal chemistry. J Med Chem (2013) 0.89
Inhibition of TNF-α production in LPS-activated THP-1 monocytic cells by the crude extracts of seven Bhutanese medicinal plants. J Ethnopharmacol (2013) 0.88
Antimalarial alkaloids from a Bhutanese traditional medicinal plant Corydalis dubia. J Ethnopharmacol (2012) 0.88
Binaphthyl-based dicationic peptoids with therapeutic potential. Angew Chem Int Ed Engl (2010) 0.88
Phytochemical and biological activity studies of the Bhutanese medicinal plant Corydalis crispa. Nat Prod Commun (2012) 0.88
Phosphatidylinositol 4,5-bisphosphate alters pharmacological selectivity for epilepsy-causing KCNQ potassium channels. Proc Natl Acad Sci U S A (2013) 0.86
hERGCentral: a large database to store, retrieve, and analyze compound-human Ether-à-go-go related gene channel interactions to facilitate cardiotoxicity assessment in drug development. Assay Drug Dev Technol (2011) 0.86
MRI evaluation of metal acupuncture needles. Acupunct Med (2013) 0.86
miR-149 promotes epithelial-mesenchymal transition and invasion in nasopharyngeal carcinoma cells. Zhong Nan Da Xue Xue Bao Yi Xue Ban (2011) 0.85
Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory. J Chem Phys (2010) 0.85
Effects of wall shear stress in venous neointimal hyperplasia of arteriovenous fistulae. Nephrology (Carlton) (2015) 0.84
Geometry and Excitation Energy Fluctuations of NMA in Aqueous Solution with CHARMM, AMBER, OPLS, and GROMOS Force Fields: Implications for Protein Ultraviolet Spectra Simulation. Chem Phys Lett (2008) 0.84
Polyalanine repeat expansion mutation of the HOXD13 gene in a Chinese family with unusual clinical manifestations of synpolydactyly. Eur J Med Genet (2010) 0.82
Prohibitin is an important biomarker for nasopharyngeal carcinoma progression and prognosis. Eur J Cancer Prev (2013) 0.82
Allosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulations. Top Curr Chem (2013) 0.81
Anilinopyrimidines as novel antituberculosis agents. Bioorg Med Chem Lett (2003) 0.81
Effects of electroacupuncture at the conception vessel on proliferation and differentiation of nerve stem cells in the inferior zone of the lateral ventricle in cerebral ischemia rats. J Tradit Chin Med (2008) 0.81
Synthesis, molecular modeling and biological activity of methyl and thiomethyl substituted pyrimidines as corticotropin releasing hormone type 1 antagonists. Org Biomol Chem (2003) 0.80
Dengue virus therapeutic intervention strategies based on viral, vector and host factors involved in disease pathogenesis. Pharmacol Ther (2012) 0.80
Synthesis and antibacterial studies of binaphthyl-based tripeptoids. Part 2. Bioorg Med Chem (2010) 0.80
Synthesis of novel N-protected hydrophobic phenylalanines and their application in potential antibacterials. Eur J Med Chem (2008) 0.80
A precise excision of the complete Epstein-Barr virus genome in a plasmid based on a bacterial artificial chromosome. J Virol Methods (2011) 0.80
Synthesis and antibacterial studies of binaphthyl-based tripeptoids. Part 1. Bioorg Med Chem (2010) 0.80
Rapid cascade synthesis of poly-heterocyclic architectures from indigo. J Org Chem (2013) 0.79
Mining the Chemical Abstracts database with pharmacophore-based queries. J Mol Graph Model (2002) 0.78
Replacing phenyl ring with thiophene: an approach to longer wavelength aza-dipyrromethene boron difluoride (Aza-BODIPY) dyes. J Org Chem (2011) 0.78
Comparison of peginterferon and interferon in treating Chinese patients with chronic hepatitis C. Hepatogastroenterology (2008) 0.78
Combinatorial effects of conception and governor vessel electroacupuncture and human umbilical cord blood-derived mesenchymal stem cells on pathomorphologic lesion and cellular apoptosis in rats with cerebral ischemia/reperfusion. J Tradit Chin Med (2013) 0.78
Synthesis and antibacterial activity of C2-symmetric binaphthyl scaffolded amino acid derivatives. Eur J Med Chem (2011) 0.78
Super-resolution endoscopy for real-time wide-field imaging. Opt Express (2015) 0.78
Structure based design towards the identification of novel binding sites and inhibitors for the chikungunya virus envelope proteins. J Mol Graph Model (2013) 0.77
New anti-malarial compounds from database searching. Bioorg Med Chem Lett (2002) 0.77
Cilostazol improves long-term outcomes after coronary stent implantation. Am Heart J (2005) 0.77
Prognostic effects of pulmonary hypertension in patients undergoing cardiac resynchronization therapy. J Thorac Dis (2010) 0.77
Visualization of epidermal and dermal alteration in papulonodular mucinosis by multiphoton microscopy. Scanning (2012) 0.77
Combining structure-based drug design and pharmacophores. J Mol Graph Model (2005) 0.76
Synthesis and in vitro binding of N,N-dialkyl-2-phenylindol-3-yl-glyoxylamides for the peripheral benzodiazepine binding sites. Bioorg Med Chem (2006) 0.75
Giant polypoid gastric heterotopia in the small intestine in a boy: A case report and literature review. Medicine (Baltimore) (2017) 0.75
Ethyl 3-bromo-1-(3-chloro-2-pyrid-yl)-4,5-dihydro-1H-pyrazole-5-carboxyl-ate. Acta Crystallogr Sect E Struct Rep Online (2009) 0.75
(E)-2-[(4-Chloro-1,3-dimethyl-1H-pyrazol-5-yl)methyl-eneamino]benzamide. Acta Crystallogr Sect E Struct Rep Online (2009) 0.75
2-(2-Chloro-pyridin-3-yl)-N-ethyl-4-methyl-1,3-oxazole-5-carboxamide. Acta Crystallogr Sect E Struct Rep Online (2010) 0.75
(E)-2-(4-tert-But-ylphen-yl)-2-cyano-1-(3-methyl-1-vinyl-1H-pyrazol-5-yl)vinyl 2,2-dimethyl-propano-ate. Acta Crystallogr Sect E Struct Rep Online (2011) 0.75
5-Chloro-methyl-1,3-dimethyl-1H-pyrazole. Acta Crystallogr Sect E Struct Rep Online (2010) 0.75
Binaphthyl-anchored antibacterial tripeptide derivatives with hydrophobic C-terminal amino acid variations. Beilstein J Org Chem (2012) 0.75
(Z)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-vinyl pivalate. Acta Crystallogr Sect E Struct Rep Online (2011) 0.75
Nanoscale optical and electrical characterization of horizontally aligned single-walled carbon nanotubes. Nanoscale Res Lett (2012) 0.75
(E)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-ethenyl 2,2-dimethyl-propano-ate. Acta Crystallogr Sect E Struct Rep Online (2010) 0.75
N-[4-Chloro-2-methyl-6-(N-methyl-car-bam-oyl)phen-yl]-1-(3-chloro-2-pyrid-yl)-3-trifluoro-meth-yl-1H-pyrazole-5-carboxamide. Acta Crystallogr Sect E Struct Rep Online (2008) 0.75
Fullerene van der Waals oligomers as electron traps. J Am Chem Soc (2014) 0.75
Long-term clinical effects of programmer-guided atrioventricular and interventricular delay optimization: Intracardiac electrography versus echocardiography for cardiac resynchronization therapy in patients with heart failure. J Int Med Res (2013) 0.75
Synthesis of reaction-ready 6,6'-biindole and 6,6'-biisatin via palladium(II)-catalysed intramolecular C-H functionalisation. Chem Commun (Camb) (2010) 0.75
Antarctic Moss Biflavonoids Show High Antioxidant and Ultraviolet-Screening Activity. J Nat Prod (2017) 0.75
A mild and general method for the synthesis of 5-substituted and 5,5-disubstituted fulleroprolines. Org Lett (2008) 0.75
A rapid and automated relocation method of an AFM probe for high-resolution imaging. Nanotechnology (2016) 0.75
Photophysical and laser properties of cassettes based on a BODIPY and rhodamine pair. Chem Asian J (2013) 0.75
Accelerated green process of 2,5-dimethylpyrazine production from glucose by genetically modified . ACS Synth Biol (2020) 0.75
Synthesis and characterization of mono- and bis-methano[60]fullerenyl amino acid derivatives and their reductive ring-opening retro-bingel reactions. J Org Chem (2002) 0.75
[Effect of cryopreservation method on islets specific T cell responses in type 1 diabetic patient]. Zhong Nan Da Xue Xue Bao Yi Xue Ban (2013) 0.75
[Three-port transumbilical endoscopic cholecystectomy performed using conventional laparoscopic instruments]. Nan Fang Yi Ke Da Xue Xue Bao (2013) 0.75
A new methodology for the simulation of flexible protein-ligand interactions. J Mol Graph Model (2006) 0.75
Ring-opening and -expansion of 2,2'-biaziridine: access to diverse enantiopure linear and bicyclic vicinal diamines. Org Lett (2014) 0.75
Synthesis and antibacterial activity of some binaphthyl-supported macrocycles containing a cationic amino acid. Bioorg Med Chem (2011) 0.75
Synthesis and antimicrobial activity of binaphthyl-based, functionalized oxazole and thiazole peptidomimetics. Org Biomol Chem (2015) 0.75
Bioactive glycosides from the African medicinal plant Boerhavia erecta L. Nat Prod Res (2015) 0.75
Binaphthyl scaffolded peptoids via ring-closing metathesis reactions and their anti-bacterial activities. Bioorg Med Chem Lett (2009) 0.75
Regulation of breast cancer cell behaviours by the physical microenvironment constructed via projection microstereolithography. Biomater Sci (2016) 0.75
Synthesis and in vitro evaluation of tetrahydroisoquinolines with pendent aromatics as sigma-2 (σ2) selective ligands. Org Biomol Chem (2013) 0.75
Tumor suppressor gene NGX6 induces changes in protein expression profiles in colon cancer HT-29 cells. Acta Biochim Biophys Sin (Shanghai) (2012) 0.75
Binaphthyl-1,2,3-triazole peptidomimetics with activity against Clostridium difficile and other pathogenic bacteria. Org Biomol Chem (2015) 0.75
The first syntheses of enantiopure 2,2'-biindoline. Chem Commun (Camb) (2010) 0.75
The discovery of allyltyrosine based tripeptides as selective inhibitors of the HIV-1 integrase strand-transfer reaction. Org Biomol Chem (2016) 0.75