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Chemistry

D-Index
57
Citations
69924
World Ranking
10900
National Ranking
2987

Overview

Lee G. Pedersen is affiliated with the University of North Carolina at Chapel Hill in the United States. Their research spans multiple fields including molecular biology, hematology, physical and theoretical chemistry, materials chemistry, and computational theory and mathematics.

The scientist's recent publications illustrate a focus on enzymatic function, molecular interactions, and computational chemistry. Notable papers include:

  • From Steroid and Drug Metabolism to Glycobiology, Using Sulfotransferase Structures to Understand and Tailor Function, 2022, Drug Metabolism and Disposition
  • Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle, 2020, UNC Libraries
  • Molecular acidity: A quantitative conceptual density functional theory description, 2020, UNC Libraries
  • Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals, 2020, UNC Libraries
  • Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase, 2021, UNC Libraries

The topics frequently addressed in their work include:

  • Blood Coagulation and Thrombosis Mechanisms
  • Glycosylation and Glycoproteins Research
  • Computational Drug Discovery Methods
  • DNA and Nucleic Acid Chemistry
  • Vitamin K Research Studies
  • Protein Structure and Dynamics
  • Enzyme Structure and Function

They collaborate regularly with a group of coauthors, including:

  • L. Perera
  • Sangwook Wu
  • Thomas A. Darden
  • William A. Beard
  • Samuel H. Wilson

Their publications are frequently found in:

  • UNC Libraries
  • OPAL (Open@LaTrobe) (La Trobe University)
  • Drug Metabolism and Disposition
  • ACS Omega
  • Research and Practice in Thrombosis and Haemostasis

Best Publications

  • Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

    Tom Darden;Darrin York;Lee Pedersen

  • A smooth particle mesh Ewald method

    Ulrich Essmann;Lalith Perera;Max L. Berkowitz;Tom Darden

  • The effect of long‐range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods

    Darrin M. York;Tom A. Darden;Lee G. Pedersen

  • New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations.

    Tom Darden;Lalith Perera;Leping Li;Lee Pedersen

  • Structure and function of sulfotransferases.

    Masahiko Negishi;Lee G. Pedersen;Lee G. Pedersen;Evgeniy Petrotchenko;Sergei Shevtsov

  • Crystal structure of estrogen sulphotransferase

    Yoshimitsu Kakuta;Lee G. Pedersen;Charles W. Carter;Masahiko Negishi

  • Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O

    K. Morokuma;L. Pedersen

  • Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations

    Celeste Sagui;Lee G. Pedersen;Thomas A. Darden

  • Gene assessment and sample classification for gene expression data using a genetic algorithm/k-nearest neighbor method.

    Li L;Darden Ta;Weinberg Cr;Levine Aj

  • Atomic-level accuracy in simulations of large protein crystals

    Darrin M. York;Alexander Wlodawer;Lee G. Pedersen;Tom A. Darden

  • Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure.

    Jean Philip Piquemal;Lalith Perera;G. Andrés Cisneros;Pengyu Ren

  • Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics

    Darrin M. York;Weitao Yang;Hsing Lee;Tom Darden

  • Phenobarbital indirectly activates the constitutive active androstane receptor (CAR) by inhibition of epidermal growth factor receptor signaling.

    Shingo Mutoh;Mack Sobhany;Rick Moore;Lalith Perera

  • Influences of solvent water on protein folding: free energies of solvation of cis and trans peptides are nearly identical

    Anna Radzicka;Lee Pedersen;Richard Wolfenden

  • Conserved structural motifs in the sulfotransferase family

    Yoshimitsu Kakuta;Lee G Pedersen;Lars C Pedersen;Masahiko Negishi

  • Ab Initio Calculations of the Barriers to Internal Rotation of CH3CH3, CH3NH2, CH3OH, N2H4, H2O2, and NH2OH

    L. Pedersen;Keiji Morokuma

  • Ionic charging free energies: Spherical versus periodic boundary conditions

    Tom Darden;David Pearlman;Lee G. Pedersen

  • Role of glutamine-61 in the hydrolysis of GTP by p21H-ras: an experimental and theoretical study.

    M. Frech;T. A. Darden;L. G. Pedersen;C. K. Foley

  • Wide amplitude motion in the water–carbon dioxide and water–acetylene complexes

    P. A. Block;Mark D. Marshall;L. G. Pedersen;R. E. Miller

  • Crystal Structure of an α1,4-N-Acetylhexosaminyltransferase (EXTL2), a Member of the Exostosin Gene Family Involved in Heparan Sulfate Biosynthesis

    Lars C. Pedersen;Jian Dong;Fumiyasu Taniguchi;Hiroshi Kitagawa

  • An Atomic Model for the Pleated β-Sheet Structure of Aβ Amyloid Protofilaments

    Leping Li;Thomas A. Darden;L. Bartolotti;Dorothea Kominos

Frequent Co-Authors

Lalith Perera
Lalith Perera National Institutes of Health
Masahiko Negishi
Masahiko Negishi National Institutes of Health
Lars C. Pedersen
Lars C. Pedersen National Institutes of Health
Darrel W. Stafford
Darrel W. Stafford University of North Carolina at Chapel Hill
Darrin M. York
Darrin M. York Rutgers, The State University of New Jersey
Samuel H. Wilson
Samuel H. Wilson National Institutes of Health
William A. Beard
William A. Beard National Institutes of Health
Shubin Liu
Shubin Liu University of North Carolina at Chapel Hill
Roger E. Miller
Roger E. Miller University of North Carolina at Chapel Hill
Carol E. Parker
Carol E. Parker National Institute of Environmental Health Sciences

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