Jan H. Jensen
TitleCited byYear
General atomic and molecular electronic structure system
MW Schmidt, KK Baldridge, JA Boatz, ST Elbert, MS Gordon, JH Jensen, ...
Journal of Computational Chemistry 14 (11), 1347-1363, 1993
185041993
Very fast empirical prediction and rationalization of protein pKa values
H Li, AD Robertson, JH Jensen
Proteins: Structure, Function, and Bioinformatics 61 (4), 704-721, 2005
16682005
PROPKA3: consistent treatment of internal and surface residues in empirical p K a predictions
MHM Olsson, CR Søndergaard, M Rostkowski, JH Jensen
Journal of Chemical Theory and Computation 7 (2), 525-537, 2011
12752011
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, ...
Nucleic acids research 35 (suppl 2), W522-W525, 2007
11902007
Very fast prediction and rationalization of pKa values for protein–ligand complexes
DC Bas, DM Rogers, JH Jensen
Proteins: Structure, Function, and Bioinformatics 73 (3), 765-783, 2008
8012008
Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p K a Values
CR Søndergaard, MHM Olsson, M Rostkowski, JH Jensen
Journal of Chemical Theory and Computation 7 (7), 2284-2295, 2011
6102011
An effective fragment method for modeling solvent effects in quantum mechanical calculations
PN Day, JH Jensen, MS Gordon, SP Webb, WJ Stevens, M Krauss, ...
The Journal of chemical physics 105 (5), 1968-1986, 1996
6101996
The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry
MS Gordon, MA Freitag, P Bandyopadhyay, JH Jensen, V Kairys, ...
The Journal of Physical Chemistry A 105 (2), 293-307, 2001
5912001
On the number of water molecules necessary to stabilize the glycine zwitterion
JH Jensen, MS Gordon
Journal of the American Chemical Society 117 (31), 8159, 1995
4301995
The conformational potential energy surface of glycine: A theoretical study
JH Jensen, MS Gordon
Journal of the American Chemical Society 113 (21), 1991
2601991
Understanding the hydrogen bond using quantum chemistry
MS Gordon, JH Jensen
Accounts of Chemical Research 29 (11), 536, 1996
2131996
The effective fragment potential: A general method for predicting intermolecular interactions
MS Gordon, L Slipchenko, H Li, JH Jensen
Annual Reports in Computational Chemistry 3, 177-193, 2007
1872007
Graphical analysis of pH-dependent properties of proteins predicted using PROPKA
M Rostkowski, MHM Olsson, CR Søndergaard, JH Jensen
BMC structural biology 11 (1), 6, 2011
1842011
Evaluation of charge penetration between distributed multipolar expansions
MA Freitag, MS Gordon, JH Jensen, WJ Stevens
The Journal of Chemical Physics 112 (17), 7300-7306, 2000
1592000
QM/MM boundaries across covalent bonds: a frozen localized molecular orbital-based approach for the effective fragment potential method
V Kairys, JH Jensen
The Journal of Physical Chemistry A 104 (28), 6656-6665, 2000
1502000
Determinants of the relative reduction potentials of type-1 copper sites in proteins
H Li, SP Webb, J Ivanic, JH Jensen
Journal of the American Chemical Society 126 (25), 8010-8019, 2004
1392004
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
H Li, JH Jensen
Journal of computational chemistry 25 (12), 1449-1462, 2004
1282004
Prediction and rationalization of protein p K a values using QM and QM/MM methods
JH Jensen, H Li, AD Robertson, PA Molina
The Journal of Physical Chemistry A 109 (30), 6634-6643, 2005
1242005
FTIR spectroscopy combined with isotope labeling and quantum chemical calculations to investigate adsorbed bicarbonate formation following reaction of carbon dioxide with …
J Baltrusaitis, JH Jensen, VH Grassian
The Journal of Physical Chemistry B 110 (24), 12005-12016, 2006
1212006
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules
JANHJMS GORDON
Molecular Physics 89 (5), 1313-1325, 1996
1201996
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Articles 1–20