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Computational chemistry

Multiple Routes and Milestones in the Folding of HIV–1 Protease Monomer

Massimiliano Bonomi, Alessandro Barducci, Francesco L. Gervasio, Michele Parrinello

Insights on Glucocorticoid Receptor Activity Modulation through the Binding of Rigid Steroids

Diego M. Presman, Lautaro D. Alvarez, [ ... ], Adali Pecci

An Improved Strategy for Generating Forces in Steered Molecular Dynamics: The Mechanical Unfolding of Titin, e2lip3 and Ubiquitin

Bosco K. Ho, David A. Agard

SH3 Domain-Peptide Binding Energy Calculations Based on Structural Ensemble and Multiple Peptide Templates

Seungpyo Hong, Taesu Chung, Dongsup Kim

Molecular Modeling Study for Interaction between Bacillus subtilis Obg and Nucleotides

Yuno Lee, Woo Young Bang, [ ... ], Keun Woo Lee

Structural Basis for Certain Naturally Occurring Bioflavonoids to Function as Reducing Co-Substrates of Cyclooxygenase I and II

Pan Wang, Hyoung-Woo Bai, Bao Ting Zhu

Insights in 17β-HSD1 Enzyme Kinetics and Ligand Binding by Dynamic Motion Investigation

Matthias Negri, Maurizio Recanatini, Rolf W. Hartmann

A Didactic Model of Macromolecular Crowding Effects on Protein Folding

Douglas Tsao, Allen P. Minton, Nikolay V. Dokholyan

A Comparative Approach Linking Molecular Dynamics of Altered Peptide Ligands and MHC with In Vivo Immune Responses

Bernhard Knapp, Ulrich Omasits, Wolfgang Schreiner, Michelle M. Epstein

Modeling the Ternary Complex TCR-Vβ/CollagenII(261–273)/HLA-DR4 Associated with Rheumatoid Arthritis

Maria Cristina De Rosa, Bruno Giardina, [ ... ], Francesco Ria

Rationalisation of the Differences between APOBEC3G Structures from Crystallography and NMR Studies by Molecular Dynamics Simulations

Flavia Autore, Julien R. C. Bergeron, [ ... ], Hendrik Huthoff

Species Used for Drug Testing Reveal Different Inhibition Susceptibility for 17beta-Hydroxysteroid Dehydrogenase Type 1

Gabriele Möller, Bettina Husen, [ ... ], Jerzy Adamski

The Role of Phe82 and Phe351 in Auxin-Induced Substrate Perception by TIR1 Ubiquitin Ligase: A Novel Insight from Molecular Dynamics Simulations

Ge-Fei Hao, Guang-Fu Yang

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