Related references
Note: Only part of the references are listed.Emergence of Ceftazidime-Avibactam Resistance Due to Plasmid-Borne blaKPC-3 Mutations during Treatment of Carbapenem-Resistant Klebsiella pneumoniae Infections
Ryan K. Shields et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2017)
Klebsiella pneumoniae Carbapenemase-2 (KPC-2), Substitutions at Ambler Position Asp179, and Resistance to Ceftazidime-Avibactam: Unique Antibiotic-Resistant Phenotypes Emerge from β-Lactamase Protein Engineering
Melissa D. Barnes et al.
MBIO (2017)
Identifying Spectra of Activity and Therapeutic Niches for Ceftazidime-Avibactam and Imipenem-Relebactam against Carbapenem-Resistant Enterobacteriaceae
Ghady Haidar et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2017)
Boronic Acid Transition State Inhibitors Active against KPC and Other Class A β-Lactamases: Structure-Activity Relationships as a Guide to Inhibitor Design
Laura J. Rojas et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2016)
HTMD: High-Throughput Molecular Dynamics for Molecular Discovery
S. Doerr et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Modelling proteins' hidden conformations to predict antibiotic resistance
Kathryn M. Hart et al.
NATURE COMMUNICATIONS (2016)
Avibactam and Inhibitor-Resistant SHV β-Lactamases
Marisa L. Winkler et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2015)
Variants of β-Lactamase KPC-2 That Are Resistant to Inhibition by Avibactam
Krisztina M. Papp-Wallace et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2015)
In Vitro Selection of Ceftazidime-Avibactam Resistance in Enterobacteriaceae with KPC-3 Carbapenemase
David M. Livermore et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2015)
Activity of ceftazidime/avibactam against isogenic strains of Escherichia coli containing KPC and SHV beta-lactamases with single amino acid substitutions in the Omega-loop
Marisa L. Winkler et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2015)
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
James A. Maier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models
Martin K. Scherer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Investigating Drug-Target Association and Dissociation Mechanisms Using Metadynamics-Based Algorithms
Andrea Cavalli et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
The Mechanics of Traumatic Brain Injury: A Review of What We Know and What We Need to Know for Reducing Its Societal Burden
David F. Meaney et al.
JOURNAL OF BIOMECHANICAL ENGINEERING-TRANSACTIONS OF THE ASME (2014)
On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations
S. Doerr et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Communication between the active site and the allosteric site in class A beta-lactamases
Deniz Meneksedag et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2013)
Clinical relevance of the ESKAPE pathogens
Jack N. Pendleton et al.
EXPERT REVIEW OF ANTI-INFECTIVE THERAPY (2013)
Identification of slow molecular order parameters for Markov model construction
Guillermo Perez-Hernandez et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Variations within Class-A β-Lactamase Physiochemical Properties Reflect Evolutionary and Environmental Patterns, but not Antibiotic Specificity
Deeptak Verma et al.
PLOS COMPUTATIONAL BIOLOGY (2013)
Crystal Structures of KPC-2 β-Lactamase in Complex with 3-Nitrophenyl Boronic Acid and the Penam Sulfone PSR-3-226
Wei Ke et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2012)
Role of long- and short-range hydrophobic, hydrophilic and charged residues contact network in protein's structural organization
Dhriti Sengupta et al.
BMC BIOINFORMATICS (2012)
Exploring the Role of a Conserved Class A Residue in the Ω-Loop of KPC-2 β-Lactamase A MECHANISM FOR CEFTAZIDIME HYDROLYSIS
Peter S. Levitt et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2012)
Using Nucleic Acid Microarrays To Perform Molecular Epidemiology and Detect Novel β-Lactamases: a Snapshot of Extended-Spectrum β-Lactamases throughout the World
Christine Lascols et al.
JOURNAL OF CLINICAL MICROBIOLOGY (2012)
Spread of carbapenemase NDM-1 producers: The situation in India and what may be proposed
Asad U. Khan et al.
SCANDINAVIAN JOURNAL OF INFECTIOUS DISEASES (2012)
Carbapenem resistance in Enterobacteriaceae: here is the storm!
Patrice Nordmann et al.
TRENDS IN MOLECULAR MEDICINE (2012)
Carbapenem-Resistant Enterobacteriaceae: Epidemiology and Prevention
Neil Gupta et al.
CLINICAL INFECTIOUS DISEASES (2011)
Carbapenemase-producing Klebsiella pneumoniae: (when) might we still consider treating with carbapenems?
G. L. Daikos et al.
CLINICAL MICROBIOLOGY AND INFECTION (2011)
Markov models of molecular kinetics: Generation and validation
Jan-Hendrik Prinz et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Transfer of KPC-2 Carbapenemase from Klebsiella pneumoniae to Escherichia coli in a Patient: First Case in Europe
Sara N. Richter et al.
JOURNAL OF CLINICAL MICROBIOLOGY (2011)
A Fast Empirical GAFF Compatible Partial Atomic Charge Assignment Scheme for Modeling Interactions of Small Molecules with Biomolecular Targets
Goutam Mukherjee et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
HMMER web server: interactive sequence similarity searching
Robert D. Finn et al.
NUCLEIC ACIDS RESEARCH (2011)
Inhibitor Resistance in the KPC-2 β-Lactamase, a Preeminent Property of This Class A β-Lactamase
Krisztina M. Papp-Wallace et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2010)
TEM-1 Backbone Dynamics-Insights from Combined Molecular Dynamics and Nuclear Magnetic Resonance
Olivier Fisette et al.
BIOPHYSICAL JOURNAL (2010)
An Outbreak of Infection due to β-Lactamase Klebsiella pneumoniae Carbapenemase 2-Producing K-pneumoniae in a Greek University Hospital: Molecular Characterization, Epidemiology, and Outcomes
Maria Souli et al.
CLINICAL INFECTIOUS DISEASES (2010)
Detection and treatment options for Klebsiella pneumoniae carbapenemases (KPCs): an emerging cause of multidrug-resistant infection
Elizabeth B. Hirsch et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2010)
Evolving Carbapenemases: Can Medicinal Chemists Advance One Step Ahead of the Coming Storm?
Peter Oelschlaeger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Elucidating the role of Trp105 in the KPC-2 β-lactamase
Krisztina M. Papp-Wallace et al.
PROTEIN SCIENCE (2010)
Structural and Biochemical Characterization of the Interaction between KPC-2 β-Lactamase and β-Lactamase Inhibitor Protein
Melinda S. Hanes et al.
BIOCHEMISTRY (2009)
Jalview Version 2-a multiple sequence alignment editor and analysis workbench
Andrew M. Waterhouse et al.
BIOINFORMATICS (2009)
NMR Dynamics of PSE-4 β-Lactamase: An Interplay of ps-ns Order and μs-ms Motions in the Active Site
Sebastien Morin et al.
BIOPHYSICAL JOURNAL (2009)
Characterization of blaKPC-containing Klebsiella pneumoniae isolates detected in different institutions in the Eastern USA
Andrea Endimiani et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2009)
Has the era of untreatable infections arrived?
David M. Livermore
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2009)
ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
M. J. Harvey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Reconstructing the Equilibrium Boltzmann Distribution from Well-Tempered Metadynamics
M. Bonomi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Conserved spatial patterns across the protein kinase family
Lynn F. Ten Eyck et al.
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS (2008)
NXL104 combinations versus Enterobacteriaceae with CTX-M extended-spectrum β-lactamases and carbapenemases
David M. Livermore et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2008)
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
A helix scaffold for the assembly of active protein kinases
Alexandr P. Kornev et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Alessandro Laio et al.
REPORTS ON PROGRESS IN PHYSICS (2008)
Carbapenemases:: the versatile β-lactamases
Anne Marie Queenan et al.
CLINICAL MICROBIOLOGY REVIEWS (2007)
Crystal structure of KPC-2:: Insights into carbapenemase activity in class a β-lactamases
Wei Ke et al.
BIOCHEMISTRY (2007)
Class a carbapenemases
Jan Walther-Rasmussen et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2007)
Role of Asp104 in the SHV β-lactamase
Christopher R. Bethel et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2006)
Surface comparison of active and inactive protein kinases identifies a conserved activation mechanism
Alexandr P. Kornev et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Free-energy landscape for β hairpin folding from combined parallel tempering and metadynamics
Giovanni Bussi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Backbone dynamics of TEM-1 determined by NMR:: Evidence for a highly ordered protein
Pierre-Yves Savard et al.
BIOCHEMISTRY (2006)
Residues crucial for maintaining short paths in network communication mediate signaling in proteins
Antonio del Sol et al.
MOLECULAR SYSTEMS BIOLOGY (2006)
Oligomeric protein structure networks: insights into protein-protein interactions
KV Brinda et al.
BMC BIOINFORMATICS (2005)
The Amber biomolecular simulation programs
DA Case et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
A network representation of protein structures: Implications for protein stability
KV Brinda et al.
BIOPHYSICAL JOURNAL (2005)
Mechanisms of antibiotic resistance:: QM/MM modeling of the acylation reaction of a class A β-lactamase with benzylpenicillin
JC Hermann et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Allosteric inhibition through core disruption
JR Horn et al.
JOURNAL OF MOLECULAR BIOLOGY (2004)
Swiss-Prot: Juggling between evolution and stability
A Bairoch et al.
BRIEFINGS IN BIOINFORMATICS (2004)
In vitro activity of AVE1330A, an innovative broad-spectrum non-β-lactam β-lactamase inhibitor
A Bonnefoy et al.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY (2004)
Outbreak of Klebsiella pneumoniae producing a new carbapenern hydrolyzing class a β-lactamase, KPC-3, in a New York Medical Center
N Woodford et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2004)
A modified TIP3P water potential for simulation with Ewald summation
DJ Price et al.
JOURNAL OF CHEMICAL PHYSICS (2004)