PubRank

Alfredo Di Nola

Author PubWeight™ 31.60‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Properties of integral membrane protein structures: derivation of an implicit membrane potential. Proteins 2005 1.74
2 Extended molecular dynamics simulation of the carbon monoxide migration in sperm whale myoglobin. Biophys J 2004 1.40
3 Molecular dynamics simulation of sperm whale myoglobin: effects of mutations and trapped CO on the structure and dynamics of cavities. Biophys J 2005 1.19
4 A generalized born implicit-membrane representation compared to experimental insertion free energies. Biophys J 2007 1.15
5 Beta-hairpin conformation of fibrillogenic peptides: structure and alpha-beta transition mechanism revealed by molecular dynamics simulations. Proteins 2004 1.09
6 Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding. Proc Natl Acad Sci U S A 2007 1.07
7 Monte Carlo vs molecular dynamics for all-atom polypeptide folding simulations. J Phys Chem B 2006 1.01
8 Molecular dynamics simulation of deoxy and carboxy murine neuroglobin in water. Biophys J 2007 0.96
9 Evaluating tilt angles of membrane-associated helices: comparison of computational and NMR techniques. Biophys J 2005 0.94
10 Misfolding of the amyloid beta-protein: a molecular dynamics study. Proteins 2006 0.94
11 Molecular dynamics study of a hyperthermophilic and a mesophilic rubredoxin. Proteins 2002 0.93
12 Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water. Proteins 2005 0.90
13 The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations. Biophys J 2008 0.90
14 Thermodynamic and kinetic characterization of a beta-hairpin peptide in solution: an extended phase space sampling by molecular dynamics simulations in explicit water. Proteins 2005 0.88
15 Global and local motions in ribonuclease A: a molecular dynamics study. Biopolymers 2002 0.88
16 Molecular dynamics simulations of lignin peroxidase in solution. Biophys J 2003 0.85
17 Dynamical aspects of TEM-1 beta-lactamase probed by molecular dynamics. J Comput Aided Mol Des 2005 0.85
18 Theoretical characterization of carbon monoxide vibrational spectrum in sperm whale myoglobin distal pocket. Biophys J 2007 0.84
19 Molecular dynamics simulation of the neuroglobin crystal: comparison with the simulation in solution. Biophys J 2008 0.83
20 Monte Carlo folding of trans-membrane helical peptides in an implicit generalized Born membrane. Proteins 2007 0.83
21 Dynamic investigation of protein metal active sites: interplay of XANES and molecular dynamics simulations. J Am Chem Soc 2010 0.82
22 Theoretical characterization of alpha-helix and beta-hairpin folding kinetics. J Am Chem Soc 2005 0.81
23 Computational study of the catalytic domain of human neutrophil collagenase. specific role of the S3 and S'3 subsites in the interaction with a phosphonate inhibitor. J Comput Aided Mol Des 2002 0.81
24 Dynamic effects of mutations within two loops of cytochrome c551 from Pseudomonas aeruginosa. Proteins 2003 0.80
25 Molecular origin of Gerstmann-Sträussler-Scheinker syndrome: insight from computer simulation of an amyloidogenic prion peptide. Biophys J 2011 0.79
26 Conformational fluctuations and electronic properties in myoglobin. J Comput Chem 2004 0.79
27 Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method. J Phys Chem B 2010 0.79
28 Kinetics of carbon monoxide migration and binding in solvated myoglobin as revealed by molecular dynamics simulations and quantum mechanical calculations. J Phys Chem B 2009 0.78
29 Kinetics of carbon monoxide migration and binding in solvated neuroglobin as revealed by molecular dynamics simulations and quantum mechanical calculations. J Phys Chem B 2011 0.78
30 A mean field approach for molecular simulations of fluid systems. J Chem Phys 2005 0.77
31 Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case. J Chem Phys 2005 0.77
32 Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study. J Chem Phys 2005 0.77
33 Aggregation of small peptides studied by molecular dynamics simulations. Proteins 2006 0.76
34 Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism. Biometals 2010 0.76
35 Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates. Protein Sci 2004 0.76
36 The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations. Proteins 2010 0.76
37 Theoretical characterisation of the electronic excitation in liquid water. Chemphyschem 2005 0.75
38 Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution. Phys Chem Chem Phys 2006 0.75
39 Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations. Curr Opin Struct Biol 2010 0.75
40 A molecular dynamics study of acylphosphatase in aggregation-promoting conditions: the influence of trifluoroethanol/water solvent. Biopolymers 2004 0.75
41 Analysis of infrared spectra of β-hairpin peptides as derived from molecular dynamics simulations. J Phys Chem B 2011 0.75
42 Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data. J Chem Phys 2008 0.75
43 On the effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study. J Phys Chem B 2006 0.75
44 Structural, thermodynamic, and kinetic properties of Gramicidin analogue GS6 studied by molecular dynamics simulations and statistical mechanics. Biopolymers 2009 0.75
45 Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics. Biochim Biophys Acta 2011 0.75