Publications
Pages
TOUCHSTONE II: a new approach to ab initio protein structure predictionBiophysical Journal 85, 1145–64, 2003.
AGGRESCAN3D (A3D): server for prediction of aggregation properties of protein structuresNucleic Acids Research 43 (W1), W306-W313, 2015.
Molecular Dynamics Scoring of Protein–Peptide Models Derived from Coarse-Grained DockingMolecules 26(11), , 2021.
Three-dimensional modeling of and ligand docking to vitamin D receptor ligand binding domainProceedings of the National Academy of Sciences 97, 1467-1472, 2000.
Universal geometrical factor of protein conformations as a consequence of energy minimizationEPL (Europhysics Letters) 96:68005 doi: 10.1209/0295-5075/96/68005, , 2011.
The unexpectedly low sensitivity of the nitrogen NMR shieldings of covalent azides to solvent effectsInternational Journal of Spectroscopy 12, 25-29, 1994.
Pyrrole and N-Methylpyrrole as Models for Solvent Polarity and Solute-to-Solvent Hydrogen-Bonding Effects on Nitrogen NMR ShieldingJournal of Magnetic Resonance, Series A 104, 310 - 314, 1993.
A Study of Solvent Polarity and Hydrogen Bonding Effects on the Nitrogen NMR Shielding of Isomeric Tetrazoles andab InitioCalculation of the Nitrogen Shielding of Azole SystemsJournal of Magnetic Resonance 131, 54 - 60, 1998.
13C Chemical shifts of some azaindolizines versus electron charge distributionJournal of Molecular Structure 64, 15 - 27, 1980.
Assessment of Solvent-Induced Nitrogen Shielding Variations of Triazole SystemsJournal of Magnetic Resonance, Series A 112, 66 - 71, 1995.
Solvent effects on nitrogen NMR shieldings in azinesJournal of Magnetic Resonance 91, 289 - 300, 1991.
A study of solvent polarity and hydrogen bonding effects on the nitrogen NMR shieldings of N-nitramines and ab initio calculations of the nitrogen shieldings of C-nitro, N-nitro and O-nitro systemsJournal of Molecular Structure 602–603, 199 - 207, 2002.
Solvent induced variations in nitrogen NMR shieldings of some oxime systems as a test of the Solvaton model of non-specific molecular interactionsJ. Chem. Soc.{,} Perkin Trans. 2 533-536, 1997.
N,N’-Dicyclocarbodiimide as a model for solvent polarity effects on nitrogen shieldingInternational Journal of Spectroscopy 10, 31-38, 1992.
14N NMR nuclear shielding and the electronic structure of dibenzo[1,3a,4,6a]tetrazapentaleneMagnetic Resonance in Chemistry 27, 88–91, 1989.
Hydrogen-bond and solvent polarity effects on the nitrogen NMR shielding of urea systemsJournal of Molecular Structure 476, 133 - 138, 1999.
Solvent effects on nitrogen NMR shieldings in thiazole and thiadiazole systems Journal of the Chemical Society, Perkin Transactions 2 619-623, 1996.
Assignments of nitrogen NMR shieldings in azine heterocycles by means of a self-adjusting linear system of incremensInternational Journal of Spectroscopy 7, 315-324, 1989.
Solvent effects on nitrogen NMR shieldings of 1,2,4-triazineJournal of Magnetic Resonance (1969) 98, 109 - 114, 1992.
Solvent polarity and hydrogen-bonding effects on the nitrogen NMR shieldings of N-nitrosamines and DFT calculations of the shieldings of C-, N-, and O-nitroso systemsJournal of Magnetic Resonance 164, 212-9, 2003.
Solvent-Induced Effects on the Nitrogen NMR Shieldings of Some Nitrosobenzene SystemsMagnetic Resonance in Chemistry 35, 262–266, 1997.
Medium effects on the nitrogen nuclear magnetic resonance shielding of acetone N-methylimine in solutionsInternational Journal of Spectroscopy 10, 25-30, 1992.
Solvent induced nitrogen NMR shielding variation of α-phenyl-N-methylnitroneJournal of Molecular Structure 321, 225 - 228, 1994.
Effects of solute–solvent interactions on the nitrogen nuclear shieldings of some alkyl cyanidesMagnetic Resonance in Chemistry 27, 380–385, 1989.
Nitrogen NMR shieldings of thiourea systems as a function of solvent polarity and hydrogen bond effectsJournal of Molecular Structure 516, 107 - 112, 2000.