Martin Karplus


Ontology type: schema:Person     


Person Info

NAME

Martin

SURNAME

Karplus

Publications in SciGraph latest 50 shown

  • 2009-12 Encounter and extrusion of an intrahelical lesion by a DNA repair enzyme in NATURE
  • 2007-12 Intrinsic motions along an enzymatic reaction trajectory in NATURE
  • 2007-12 A hierarchy of timescales in protein dynamics is linked to enzyme catalysis in NATURE
  • 2007-07 Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4 in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 2006-03 Cooperativity inScapharca dimeric hemoglobin: Simulation of binding intermediates and elucidation of the role of interfacial water in RENDICONTI LINCEI. SCIENZE FISICHE E NATURALI
  • 2006-02 Simulation of protein misfolding using a lattice model in BIOPHYSICS
  • 2006 Basic Molecular Dynamics in Vacuum and in Solution in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Conformational Analysis in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Free Energy Calculations in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Introduction: Note to the Instructor in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Introduction: UNIX in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Multiple Copy Simultaneous Search in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Ligand Dynamics in Myoglobin in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Normal Mode Analysis in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Hemoglobin Cooperativity: the T-R Transition in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Minimum Energy Paths and Transition States in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Molecular Dynamics and Analysis in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Introduction: Note to the Student in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Minimization and Analysis in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Introduction: CHARMM Template Files in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Energy and Minimization in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Molecular Visualization in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2006 Introduction: CHARMM Primer in A GUIDE TO BIOMOLECULAR SIMULATIONS
  • 2005-03 Structure of a repair enzyme interrogating undamaged DNA elucidates recognition of damaged DNA in NATURE
  • 2003-12 Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 2003-04 A charge-scaling method to treat solvent in QM/MM simulations in THEORETICAL CHEMISTRY ACCOUNTS
  • 2003-03 Product-assisted catalysis in base-excision DNA repair in NATURE STRUCTURAL & MOLECULAR BIOLOGY
  • 2002-09 Molecular dynamics simulations of biomolecules in NATURE STRUCTURAL & MOLECULAR BIOLOGY
  • 2002 Molecular Mechanics and Dynamics Simulations of Enzymes in COMPUTATIONAL APPROACHES TO BIOCHEMICAL REACTIVITY
  • 2001-11 Investigation of the Potential Surface of Tetraalanine-Peptide by Sequentially Locking the Molecular Dynamic Trajectory of the System in Attraction Basins in JOURNAL OF STRUCTURAL CHEMISTRY
  • 2001-10 Functional group placement in protein binding sites: a comparison of GRID and MCSS in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 2001-10 Uracil-DNA glycosylase acts by substrate autocatalysis in NATURE
  • 2001-07 Evaluation of designed ligands by a multiple screening method: Application to glycogen phosphorylase inhibitors constructed with a variety of approaches in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 2001-02 Three key residues form a critical contact network in a protein folding transition state in NATURE
  • 2001-01-01 The roles of stability and contact order in determining protein folding rates in NATURE STRUCTURAL & MOLECULAR BIOLOGY
  • 2000-02 Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 2000-01-01 Solvent mobility and the protein 'glass' transition in NATURE STRUCTURAL & MOLECULAR BIOLOGY
  • 1999-09 Interpreting the folding kinetics of helical proteins in NATURE
  • 1999-05 A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 1999-02 Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions in THEORETICAL CHEMISTRY ACCOUNTS
  • 1999-02 MCSS-based predictions of RNA binding sites in THEORETICAL CHEMISTRY ACCOUNTS
  • 1999-02 Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding in THEORETICAL CHEMISTRY ACCOUNTS
  • 1998-03 A metastable state in folding simulations of a protein model in NATURE STRUCTURAL & MOLECULAR BIOLOGY
  • 1997-03 A comparison between molecular dynamics and X-ray results for dissociated CO in myoglobin in NATURE STRUCTURAL & MOLECULAR BIOLOGY
  • 1996-02 Functionality map analysis of the active site cleft of human thrombin in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 1996 An Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimization and Applications in BIOLOGICAL MEMBRANES
  • 1996 Protein Dynamics in DYNAMICS AND THE PROBLEM OF RECOGNITION IN BIOLOGICAL MACROMOLECULES
  • 1995-12 Computational combinatorial chemistry for de novo ligand design: Review and assessment in JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • 1995-03 Protein dynamics: From the native to the unfolded state and back again in MOLECULAR ENGINEERING
  • 1995-02 Kinetics of protein folding in NATURE
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