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Pär Söderhjelm
Observed names:
P. Söderhjelm,
Pär Söderhjelm,
Söderhjelm, Pär
Observed institutions:
University of Siena,
University of Geneva,
University of Southern Denmark,
Lund University,
ETH Zurich,
AstraZeneca (Sweden),
Università della Svizzera italiana
show all 7
ORCID:
0000-0001-6938-7803
Observed ORCID:
0000-0001-6938-7803
OpenAlex ID:
A5046432259
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
2016
·
Ulf Ryde
, Pär Söderhjelm
·
Chemical Reviews
·
309
Ligand Affinities Predicted with the MM/PBSA Method: Dependence on the Simulation Method and the Force Field
2006
·
Aaron Weis
, Kambiz Katebzadeh
, et al.
·
Journal of Medicinal Chemistry
·
274
PDF
On the Convergence of QM/MM Energies
2011
·
LiHong Hu
, Pär Söderhjelm
, et al.
·
Journal of Chemical Theory and Computation
·
218
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations
2013
·
Frithjof Godschalk
, Samuel Genheden
, et al.
·
Physical Chemistry Chemical Physics
·
163
How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
2008
·
Pär Söderhjelm
, Ulf Ryde
·
The Journal of Physical Chemistry A
·
109
Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations
2012
·
LiHong Hu
, Pär Söderhjelm
, et al.
·
Journal of Chemical Theory and Computation
·
104
Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins
2013
·
Sophie Sumner
, Pär Söderhjelm
, et al.
·
Journal of Chemical Theory and Computation
·
100
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution
2008
·
Kestutis Aidas
, Andreas Møgelhøj
, et al.
·
The Journal of Chemical Physics
·
87
Ligand Affinities Estimated by Quantum Chemical Calculations
2010
·
Pär Söderhjelm
, Jacob Kongsted
, et al.
·
Journal of Chemical Theory and Computation
·
85
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
2014
·
Paulius Mikulskis
, Daniela Cioloboc
, et al.
·
Journal of Computer-Aided Molecular Design
·
77
How accurate are continuum solvation models for drug-like molecules?
2009
·
Jacob Kongsted
, Pär Söderhjelm
, et al.
·
Journal of Computer-Aided Molecular Design
·
76
PDF
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
2009
·
Pär Söderhjelm
, Charlotte Husberg
, et al.
·
Journal of Chemical Theory and Computation
·
75
QM/MM−PBSA Method To Estimate Free Energies for Reactions in Proteins
2008
·
Markus Kaukonen
, Pär Söderhjelm
, et al.
·
The Journal of Physical Chemistry B
·
64
PDF
The geometry of protein hydration
2018
·
Filip Persson
, Pär Söderhjelm
, et al.
·
The Journal of Chemical Physics
·
60
How proteins modify water dynamics
2018
·
Filip Persson
, Pär Söderhjelm
, et al.
·
The Journal of Chemical Physics
·
57
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
2011
·
Samuel Genheden
, Paulius Mikulskis
, et al.
·
Journal of the American Chemical Society
·
57
PDF
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
2006
·
Pär Söderhjelm
, Ulf Ryde
·
Journal of Molecular Structure THEOCHEM
·
57
Locating binding poses in protein-ligand systems using reconnaissance metadynamics
2012
·
Pär Söderhjelm
, Gareth A. Tribello
, et al.
·
Proceedings of the National Academy of Sciences
·
56
Calculation of Protein−Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
2009
·
Pär Söderhjelm
, Francesco Aquilante
, et al.
·
The Journal of Physical Chemistry B
·
56
PDF
Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level
2016
·
Martin A. Olsson
, Pär Söderhjelm
, et al.
·
Journal of Computational Chemistry
·
48
PDF
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model
2015
·
Samuel Genheden
, Ulf Ryde
, et al.
·
Journal of Computational Chemistry
·
46
PDF
Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations
2008
·
Markus Kaukonen
, Pär Söderhjelm
, et al.
·
Journal of Chemical Theory and Computation
·
43
The spatial range of protein hydration
2018
·
Filip Persson
, Pär Söderhjelm
, et al.
·
The Journal of Chemical Physics
·
42
Comparison of overlap-based models for approximating the exchange-repulsion energy
2006
·
Pär Söderhjelm
, Gunnar Karlström
, et al.
·
The Journal of Chemical Physics
·
42
Nonpolar Solvation Free Energies of Protein−Ligand Complexes
2010
·
Samuel Genheden
, Jacob Kongsted
, et al.
·
Journal of Chemical Theory and Computation
·
36
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Works count:
53
Citation count:
2,741
H-index:
28
I10-index:
43
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