Published in J Comput Aided Mol Des on September 09, 2008
Atomic analysis of protein-protein interfaces with known inhibitors: the 2P2I database. PLoS One (2010) 1.29
Understanding the stereospecific interactions of 3-deoxyphosphatidylinositol derivatives with the PTEN phosphatase domain. J Mol Graph Model (2010) 0.82
BcL-xL conformational changes upon fragment binding revealed by NMR. PLoS One (2013) 0.78
GROMACS: fast, flexible, and free. J Comput Chem (2005) 27.22
Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A Gen Phys (1985) 26.82
An inhibitor of Bcl-2 family proteins induces regression of solid tumours. Nature (2005) 22.40
The Bcl2 family: regulators of the cellular life-or-death switch. Nat Rev Cancer (2002) 14.94
Structure of Bcl-xL-Bak peptide complex: recognition between regulators of apoptosis. Science (1997) 9.73
X-ray and NMR structure of human Bcl-xL, an inhibitor of programmed cell death. Nature (1996) 8.37
Small-molecule inhibitors of protein-protein interactions: progressing towards the dream. Nat Rev Drug Discov (2004) 7.84
Discovering high-affinity ligands for proteins: SAR by NMR. Science (1996) 7.10
A matter of life and death. Cancer Cell (2002) 4.07
pi-Stacking interactions. Alive and well in proteins. J Biol Chem (1998) 3.92
Structural biology of the Bcl-2 family of proteins. Biochim Biophys Acta (2004) 3.47
Rationale for Bcl-xL/Bad peptide complex formation from structure, mutagenesis, and biophysical studies. Protein Sci (2000) 3.00
Strategies for targeting protein-protein interactions with synthetic agents. Angew Chem Int Ed Engl (2005) 2.65
An informatics approach identifying markers of chemosensitivity in human cancer cell lines. Cancer Res (2000) 2.47
The Bcl-2 protein family: sensors and checkpoints for life-or-death decisions. Mol Immunol (2003) 2.36
The role of Bcl-2 family members in tumorigenesis. Biochim Biophys Acta (2004) 2.30
How the Bcl-2 family of proteins interact to regulate apoptosis. Cell Res (2006) 2.26
Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. J Med Chem (2007) 2.09
Discovery of a potent inhibitor of the antiapoptotic protein Bcl-xL from NMR and parallel synthesis. J Med Chem (2006) 1.64
Modeling backbone flexibility to achieve sequence diversity: the design of novel alpha-helical ligands for Bcl-xL. J Mol Biol (2007) 1.62
Transient pockets on protein surfaces involved in protein-protein interaction. J Med Chem (2007) 1.49
Modulation of protein-protein interactions with small organic molecules. Angew Chem Int Ed Engl (2003) 1.44
Discovery and structure-activity relationship of antagonists of B-cell lymphoma 2 family proteins with chemopotentiation activity in vitro and in vivo. J Med Chem (2006) 1.33
The role of the Bcl-2 protein family in cancer. Semin Cancer Biol (2003) 1.31
Bcl-XL mutations suppress cellular sensitivity to antimycin A. J Biol Chem (2003) 0.96
A novel approach for characterizing protein ligand complexes: molecular basis for specificity of small-molecule Bcl-2 inhibitors. J Am Chem Soc (2002) 0.94
Protein-protein interactions: lessons learned. Curr Med Chem Anticancer Agents (2002) 0.88
Molecular dynamics simulation and automated docking of the pro-apoptotic Bax protein and its complex with a peptide designed from the Bax-binding domain of anti-apoptotic Ku70. J Cell Biochem (2006) 0.83
Design, synthesis, and computational studies of inhibitors of Bcl-XL. J Am Chem Soc (2006) 0.81
Construction of a three-dimensional pharmacophore for Bcl-2 inhibitors by flexible docking and the multiple copy simultaneous search method. Bioorg Med Chem (2007) 0.77
Molecular dynamics study of peptide segments of the BH3 domain of the proapoptotic proteins Bak, Bax, Bid and Hrk bound to the Bcl-xL and Bcl-2 proteins. J Comput Aided Mol Des (2004) 0.76
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. J Am Chem Soc (2015) 1.76
Probing the alpha-helical structural stability of stapled p53 peptides: molecular dynamics simulations and analysis. Chem Biol Drug Des (2010) 1.31
Water networks contribute to enthalpy/entropy compensation in protein-ligand binding. J Am Chem Soc (2013) 1.31
Simulation study of noncovalent hybridization of carbon nanotubes by single-stranded DNA in water. J Phys Chem B (2008) 1.03
Binding of herpes simplex virus-1 US11 to specific RNA sequences. Nucleic Acids Res (2005) 0.91
The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: application to liquid para-hydrogen. Proc Natl Acad Sci U S A (2002) 0.90
A new mechanism for ethanol oxidation mediated by cytochrome P450 2E1: bulk polarity of the active site makes a difference. Chembiochem (2007) 0.85
Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid argon. J Phys Chem B (2005) 0.83
A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate. J Chem Inf Model (2011) 0.83
Theoretical study of the mechanism of acetaldehyde hydroxylation by compound I of CYP2E1. J Phys Chem B (2006) 0.82
Understanding the stereospecific interactions of 3-deoxyphosphatidylinositol derivatives with the PTEN phosphatase domain. J Mol Graph Model (2010) 0.82
Selective inhibitors of bacterial t-RNA-(N(1)G37) methyltransferase (TrmD) that demonstrate novel ordering of the lid domain. J Med Chem (2013) 0.81
The conversion among various B4C clusters: a density functional theoretical study. J Phys Chem A (2007) 0.81
The kinetic mechanism of S. pneumoniae DNA ligase and inhibition by adenosine-based antibacterial compounds. Biochem Pharmacol (2012) 0.78
Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide. J Comput Aided Mol Des (2009) 0.78
Probing the origin of structural stability of single and double stapled p53 peptide analogs bound to MDM2. Chem Biol Drug Des (2014) 0.78
Mechanism of thermal decomposition of carbamoyl phosphate and its stabilization by aspartate and ornithine transcarbamoylases. Proc Natl Acad Sci U S A (2008) 0.78
Predicting GPCR promiscuity using binding site features. J Chem Inf Model (2013) 0.76
Recent advances in carbon dioxide capture, fixation, and activation by using N-heterocyclic carbenes. ChemSusChem (2014) 0.75
Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2 x 1 surface. J Phys Chem B (2006) 0.75
Transport properties of normal liquid helium: comparison of various methodologies. J Chem Phys (2005) 0.75
A squaraine-based colorimetric and F(-) dependent chemosensor for recyclable CO2 gas detection: highly sensitive off-on-off response. Chem Commun (Camb) (2015) 0.75
The synergistic mechanism of graphene and MoS2 for hydrogen generation: insights from density functional theory. Phys Chem Chem Phys (2015) 0.75
Design, Synthesis and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC. J Med Chem (2017) 0.75
[Maxillary ameloblastic fibroma: a case report]. Lin Chung Er Bi Yan Hou Tou Jing Wai Ke Za Zhi (2013) 0.75
A theoretical investigation into the 1,3-dipolar cycloaddition of azidotrimethylsilane onto nanographene. Chemphyschem (2012) 0.75
Selective decomposition of alkyl hydroperoxides on H-type zeolite via a concerted approach. J Phys Chem B (2009) 0.75
Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid water and solvated peptides. J Phys Chem B (2006) 0.75
The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study. Dalton Trans (2013) 0.75
Agarose gel purification of PCR products for denaturing gradient gel electrophoresis results in GC-clamp deletion. Appl Biochem Biotechnol (2014) 0.75
Highly sensitive detection of carbon dioxide by a pyrimido[1,2-a]benzimidazole derivative: combining experimental and theoretical studies. Analyst (2015) 0.75
Chiral supramolecular self-assembly of rubrene. Phys Chem Chem Phys (2010) 0.75
Solvation of transmembrane proteins by isotropic membrane mimetics: a molecular dynamics study. J Phys Chem B (2007) 0.75
DFT study on activation of carbon dioxide by (tBuArN)3M≡N (M=Nb,V,Ta): the electronic structure and activity. Dalton Trans (2011) 0.75
Photophysical properties of a hydrazone-based switch: A TDDFT study and comparison. Spectrochim Acta A Mol Biomol Spectrosc (2012) 0.75