Folgen
Casper Steinmann
Casper Steinmann
Department of Chemistry and Bioscience, Aalborg University
Bestätigte E-Mail-Adresse bei bio.aau.dk - Startseite
Titel
Zitiert von
Zitiert von
Jahr
Polarizable density embedding: A new QM/QM/MM-based computational strategy
JMH Olsen, C Steinmann, K Ruud, J Kongsted
The Journal of Physical Chemistry A 119 (21), 5344-5355, 2015
982015
Effective fragment molecular orbital method: A merger of the effective fragment potential and fragment molecular orbital methods
C Steinmann, DG Fedorov, JH Jensen
The Journal of Physical Chemistry A 114 (33), 8705-8712, 2010
892010
Fully integrated effective fragment molecular orbital method
SR Pruitt, C Steinmann, JH Jensen, MS Gordon
Journal of Chemical Theory and Computation 9 (5), 2235-2249, 2013
692013
A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
JC Kromann, AS Christensen, C Steinmann, M Korth, JH Jensen
PeerJ 2, e449, 2014
582014
Response properties of embedded molecules through the polarizable embedding model
C Steinmann, P Reinholdt, MS Nørby, J Kongsted, JMH Olsen
International Journal of Quantum Chemistry 119 (1), e25717, 2019
482019
Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods
JC Kromann, C Steinmann, JH Jensen
The Journal of Chemical Physics 149 (10), 2018
482018
FragIt: a tool to prepare input files for fragment based quantum chemical calculations
C Steinmann, MW Ibsen, AS Hansen, JH Jensen
Public Library of Science 7 (9), e44480, 2012
452012
Nuclear magnetic shielding constants from quantum mechanical/molecular mechanical calculations using polarizable embedding: Role of the embedding potential
C Steinmann, JMH Olsen, J Kongsted
Journal of Chemical Theory and Computation 10 (3), 981-988, 2014
442014
Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry
C Steinmann, DG Fedorov, JH Jensen
PLoS One 8 (4), e60602, 2013
392013
entos: A Quantum Molecular Simulation Package
T Miller, F Manby, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ...
38*2019
The effective fragment molecular orbital method for fragments connected by covalent bonds
C Steinmann, DG Fedorov, JH Jensen
PLoS One 7 (7), e41117, 2012
292012
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
C Steinmann, MA Olsson, U Ryde
Journal of Chemical Theory and Computation, 2018
272018
Computational approach for studying optical properties of DNA systems in solution
MS Nørby, C Steinmann, JMH Olsen, H Li, J Kongsted
Journal of Chemical Theory and Computation 12 (10), 5050-5057, 2016
252016
Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program
C Steinmann, KL Blædel, AS Christensen, JH Jensen
PLoS One 8 (7), e67725, 2013
222013
Automated fragmentation polarizable embedding density functional theory (PE-DFT) calculations of nuclear magnetic resonance (NMR) shielding constants of proteins with …
C Steinmann, LA Bratholm, JMH Olsen, J Kongsted
Journal of Chemical Theory and Computation 13 (2), 525-536, 2017
212017
Using a genetic algorithm to find molecules with good docking scores
C Steinmann, JH Jensen
PeerJ Physical Chemistry 3, e18, 2021
202021
Electronic energy transfer in polarizable heterogeneous environments: A systematic investigation of different quantum chemical approaches
C Steinmann, J Kongsted
Journal of Chemical Theory and Computation 11 (9), 4283-4293, 2015
202015
Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition
V Poongavanam, C Steinmann, J Kongsted
PLoS One 9 (6), e98659, 2014
192014
Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies
V Poongavanam, A Corona, C Steinmann, L Scipione, N Grandi, ...
Medchemcomm 9 (3), 562-575, 2018
172018
Cost-effective potential for accurate polarizable embedding calculations in protein environments
P Reinholdt, ER Kjellgren, C Steinmann, JMH Olsen
Journal of Chemical Theory and Computation 16 (2), 1162-1174, 2019
152019
Das System kann den Vorgang jetzt nicht ausführen. Versuchen Sie es später erneut.
Artikel 1–20