Validation of potential inhibitors for SrtA againstBacillus anthracisby combined approach of ligand-based and molecular dynamics simulation

Identification of potential HIV-1 integrase strand transfer inhibitors:In silicovirtual screening and QM/MM docking studies

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Pharmacophore-based virtual screening and density functional theory approach to identifying novel butyrylcholinesterase inhibitors

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Effect of pH on the Electrophoretic Mobility of Spores of Bacillus anthracis and Its Surrogates in Aqueous Solutions

(2012) Colin P. White et al.   APPLIED AND ENVIRONMENTAL MICROBIOLOGY

Comparative structural analysis of two proteins belonging to quorum sensing system inVibrio cholerae

(2012) Mobashar Hussain Urf Turabe Fazil et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Exploration of the binding of DNA binding ligands toStaphylococcalDNA through QM/MM docking and molecular dynamics simulation

(2012) Periyasamy Vijayalakshmi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Comparative Analysis of Pharmacophore Screening Tools

(2012) Marijn P. A. Sanders et al.   Journal of Chemical Information and Modeling

Molecular dynamics study of the conformational stability of esterase 2 from Alicyclobacillus acidocaldarius

(2011) Bruno Pagano et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Pharmacophore modelling and atom-based 3D-QSAR studies onN-methyl pyrimidones as HIV-1 integrase inhibitors

(2011) Karnati Konda Reddy et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Architects at the bacterial surface — sortases and the assembly of pili with isopeptide bonds

(2011) Antoni P. A. Hendrickx et al.   NATURE REVIEWS MICROBIOLOGY

Characterization of the Sortase Repertoire in Bacillus anthracis

(2011) Willy Aucher et al.   PLoS One

The Sortase A Enzyme That Attaches Proteins to the Cell Wall ofBacillus anthracisContains an Unusual Active Site Architecture

(2010) Ethan M. Weiner et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization

(2010) Oliver Korb et al.   Journal of Chemical Information and Modeling

Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential

(2010) Majeed S. Shaik et al.   JOURNAL OF CHEMICAL PHYSICS

A tale of two pili: assembly and function of pili in bacteria

(2010) Kimberly A. Kline et al.   TRENDS IN MICROBIOLOGY

Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors

(2009) Nuttee Suree et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The Structure of theStaphylococcus aureusSortase-Substrate Complex Reveals How the Universally Conserved LPXTG Sorting Signal Is Recognized

(2009) Nuttee Suree et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model

(2009) Debananda Das et al.   Journal of Chemical Information and Modeling

Bacterial adhesins to host components in periodontitis

(2009) Atsuo Amano   PERIODONTOLOGY 2000

Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

(2009) David L. Mobley et al.   STRUCTURE

Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain

(2008) Dana S. Kleinerman et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic⊥

(2008) Xiongyu Wu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Sortase as a Target of Anti-Infective Therapy

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