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Electrostatics

Efficient minimization of multipole electrostatic potentials in torsion space

Nicholas K. Bodmer, James J. Havranek

Approximating net interactions among rigid domains

Pouya Tavousi

Dynamics of Scabin toxin. A proposal for the binding mode of the DNA substrate

Miguel R. Lugo, Bronwyn Lyons, [ ... ], A. Rod Merrill

Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments

Sonia Maria Gutiérrez Sanfeliciano, John M. Schaus

Relevance of the protein macrodipole in the membrane-binding process. Interactions of fatty-acid binding proteins with cationic lipid membranes

Vanesa V. Galassi, Marcos A. Villarreal, Guillermo G. Montich

Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

Trung Hai Nguyen, Chao Zhang, [ ... ], Paolo Carloni

A generic HTS assay for kinase screening: Validation for the isolation of an engineered malate kinase

Romain Irague, Christopher M. Topham, [ ... ], Magali Remaud-Siméon

Computational study of HIV gp120 as a target for polyanionic entry inhibitors: Exploiting the V3 loop region

Louis R. Hollingsworth IV, Anne M. Brown, Richard D. Gandour, David R. Bevan

Docking and quantitative structure–activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

Camila Muñoz-Gutiérrez, Daniela Cáceres-Rojas, [ ... ], Julio Caballero

Mellitate: A multivalent anion with extreme charge density causes rapid aggregation and misfolding of wild type lysozyme at neutral pH

Grzegorz Ścibisz, Robert Dec, Wojciech Dzwolak

Structural and functional analysis of SMO-1, the SUMO homolog in Caenorhabditis elegans

Parag Surana, Chandrakala M. Gowda, [ ... ], Ranabir Das

Probing the interaction between NatA and the ribosome for co-translational protein acetylation

Robert S. Magin, Sunbin Deng, [ ... ], Ronen Marmorstein

Protein-protein interactions in paralogues: Electrostatics modulates specificity on a conserved steric scaffold

Stefan M. Ivanov, Andrew Cawley, [ ... ], Jim Warwicker

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