Published in J Mol Model on July 31, 2013
Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features. Biopolymers (1983) 99.69
The Amber biomolecular simulation programs. J Comput Chem (2005) 28.84
Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins (2006) 22.80
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. J Comput Chem (2003) 15.88
Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models. Acc Chem Res (2000) 10.78
Structure of Bcl-xL-Bak peptide complex: recognition between regulators of apoptosis. Science (1997) 9.73
The BCL-2 family reunion. Mol Cell (2010) 7.32
Theory and applications of the generalized Born solvation model in macromolecular simulations. Biopolymers (2001) 4.68
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. J Mol Biol (2003) 3.89
Accelerated Poisson-Boltzmann calculations for static and dynamic systems. J Comput Chem (2002) 3.43
Rationale for Bcl-xL/Bad peptide complex formation from structure, mutagenesis, and biophysical studies. Protein Sci (2000) 3.00
Mitochondrial cell death effectors. Curr Opin Cell Biol (2009) 2.29
BH3-only proteins in apoptosis and beyond: an overview. Oncogene (2008) 2.13
Structure of the BH3 domains from the p53-inducible BH3-only proteins Noxa and Puma in complex with Mcl-1. J Mol Biol (2008) 1.94
The BH3 alpha-helical mimic BH3-M6 disrupts Bcl-X(L), Bcl-2, and MCL-1 protein-protein interactions with Bax, Bak, Bad, or Bim and induces apoptosis in a Bax- and Bim-dependent manner. J Biol Chem (2010) 1.39
Determinants of BH3 binding specificity for Mcl-1 versus Bcl-xL. J Mol Biol (2010) 1.37
Synthesis and helical structure of lactam bridged BH3 peptides derived from pro-apoptotic Bcl-2 family proteins. Bioorg Med Chem Lett (2004) 1.22
Targeting apoptotic and autophagic pathways for cancer therapeutics. Cancer Lett (2010) 1.19
Towards novel paradigms for cancer therapy. Oncogene (2010) 1.18
Factors governing helical preference of peptides containing multiple alpha,alpha-dialkyl amino acids. Proc Natl Acad Sci U S A (1990) 1.16
Programmed cell death pathways and current antitumor targets. Pharm Res (2009) 1.16
Targeting the Bcl-2. Curr Opin Oncol (2009) 1.08
Pharmacological inhibition of the Bcl-2 family of apoptosis regulators as cancer therapy. Curr Mol Pharmacol (2008) 1.00
Anti-apoptotic Bcl-XL protein in complex with BH3 peptides of pro-apoptotic Bak, Bad, and Bim proteins: comparative molecular dynamics simulations. Proteins (2008) 0.98
Sequence and helicity requirements for the proapoptotic activity of Bax BH3 peptides. Mol Cancer Ther (2004) 0.89
A chemical strategy to promote helical peptide-protein interactions involved in apoptosis. Bioorg Med Chem Lett (2005) 0.81
Relationship between helix stability and binding affinities: molecular dynamics simulations of Bfl-1/A1-binding pro-apoptotic BH3 peptide helices in explicit solvent. J Biomol Struct Dyn (2012) 0.79
Computational study of the conformational preferences of the (R)-8-amino-pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8-carboxylic acid monopeptide. J Pept Sci (2004) 0.79
Molecular dynamics simulations of pro-apoptotic BH3 peptide helices in aqueous medium: relationship between helix stability and their binding affinities to the anti-apoptotic protein Bcl-X(L). J Comput Aided Mol Des (2011) 0.78
Conformational preferences of oligopeptides rich in alpha-aminoisobutyric acid. II. A model for the 3(10)/alpha-helix transition with composition and sequence sensitivity. Biopolymers (1992) 0.77
Reducing CDK4/6-p16(INK4a) interface. Computational alanine scanning of a peptide bound to CDK6 protein. Proteins (2006) 0.85
Comparative evaluation of MMPBSA and XSCORE to compute binding free energy in XIAP-peptide complexes. J Chem Inf Model (2007) 0.84
RED: a set of molecular descriptors based on Renyi entropy. J Chem Inf Model (2009) 0.83
Homology modeling of human transketolase: description of critical sites useful for drug design and study of the cofactor binding mode. J Mol Graph Model (2008) 0.80
Protein-protein recognition as a first step towards the inhibition of XIAP and Survivin anti-apoptotic proteins. J Mol Recognit (2008) 0.79
Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations. J Mol Graph Model (2012) 0.78
Molecular determinants of Bim(BH3) peptide binding to pro-survival proteins. J Chem Inf Model (2012) 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
Conformationally restricted hydantoin-based peptidomimetics as inhibitors of caspase-3 with basic groups allowed at the S3 enzyme subsite. ChemMedChem (2008) 0.76
Rational design of new class of BH3-mimetics as inhibitors of the Bcl-xL protein. J Chem Inf Model (2011) 0.76
Mimicking direct protein-protein and solvent-mediated interactions in the CDP-methylerythritol kinase homodimer: a pharmacophore-directed virtual screening approach. J Mol Model (2009) 0.76
Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening. PLoS One (2012) 0.76
Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a non-ligand-binding-pocket antiandrogen. J Chem Inf Model (2014) 0.75
Cyclin-dependent kinases 4 and 6 control tumor progression and direct glucose oxidation in the pentose cycle. Metabolomics (2011) 0.75
Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase. J Chem Inf Model (2017) 0.75
Design of novel ligands of CDP-methylerythritol kinase by mimicking direct protein-protein and solvent-mediated interactions. J Mol Recognit (2011) 0.75
Homology modeling of Mycobacterium tuberculosis 2C-methyl-D-erythritol-4-phosphate cytidylyltransferase, the third enzyme in the MEP pathway for isoprenoid biosynthesis. J Mol Model (2009) 0.75