PELE web server: atomistic study of biomolecular systems at your fingertips

Single vs. multiple ligand pathways in globins

(2013) M. Fátima Lucas et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members

(2013) Ali Hosseini et al.   PLoS One

Stereoselective Hydride Transfer by Aryl-Alcohol Oxidase, a Member of the GMC Superfamily

(2012) Aitor Hernández-Ortega et al.   CHEMBIOCHEM

Exploration of Protein Conformational Change with PELE and Meta-Dynamics

(2012) Benjamin P. Cossins et al.   Journal of Chemical Theory and Computation

NMSim Web Server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins

(2012) D. M. Kruger et al.   NUCLEIC ACIDS RESEARCH

Kinetic characterization of the critical step in HIV-1 protease maturation

(2012) S. K. Sadiq et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase

(2011) Aitor Hernández-Ortega et al.   BIOCHEMICAL JOURNAL

Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax

(2011) M. Espona-Fiedler et al.   BIOCHEMICAL PHARMACOLOGY

Identification of Benzoxazin-3-one Derivatives as Novel, Potent, and Selective Nonsteroidal Mineralocorticoid Receptor Antagonists

(2011) Tomoaki Hasui et al.   JOURNAL OF MEDICINAL CHEMISTRY

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

(2011) I. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

FiberDock: a web server for flexible induced-fit backbone refinement in molecular docking

(2010) E. Mashiach et al.   NUCLEIC ACIDS RESEARCH

HexServer: an FFT-based protein docking server powered by graphics processors

(2010) G. Macindoe et al.   NUCLEIC ACIDS RESEARCH

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand Migration in the Truncated Hemoglobin-II fromMycobacterium tuberculosis

(2008) Victor Guallar et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Molecular dynamics of a κB DNA element: base flipping via cross-strand intercalative stacking in a microsecond-scale simulation

(2008) Cameron Mura et al.   NUCLEIC ACIDS RESEARCH