Author details

Full Name

Tjerk P Straatsma

Affiliation

ORCID

Career Start Year

1991

Papers

H Index

Expertise

CM4AI Collaborator

PMID	Paper Title	Journal Title	Published Year
37216210	The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry.		2023
38038196	Special Topic on High Performance Computing in Chemical Physics.		2023
37811311	Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals.		2023
38084088	Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes.		2023
35521680	On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments.	Physical Chemistry Chemical Physics	2022
33788546	From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.	Chemical Reviews	2021
32061226	GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems.	Journal of Chemical Physics	2020
32414274	NWChem: Past, present, and future.	Journal of Chemical Physics	2020
31512869	Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal-Organic Framework.	Journal of Physical Chemistry A	2019
26485060	Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1-4.	Journal of Physical Chemistry A	2015
23062350	Retention of conformational entropy upon calmodulin binding to target peptides is driven by transient salt bridges.	Biophysical Journal	2012
26593842	Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase.	Journal of Chemical Theory and Computation	2012
20185346	Molecular basis of the structural stability of a Top7-based scaffold at extreme pH and temperature conditions.	Journal of Molecular Graphics and Modelling	2010
18853469	Interaction between the CBM of Cel9A from Thermobifida fusca and cellulose fibers.	Journal of Molecular Recognition	2009
19321520	Engineering an ultra-stable affinity reagent based on Top7.	Protein Engineering, Design and Selection	2009
18655068	Characterization of the outer membrane protein OprF of Pseudomonas aeruginosa in a lipopolysaccharide membrane by computer simulation.	Proteins: Structure, Function and Bioinformatics	2009
18067253	Computer simulation of uranyl uptake by the rough lipopolysaccharide membrane of Pseudomonas aeruginosa.	Biomacromolecules	2008
26620485	Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution.	Journal of Chemical Theory and Computation	2008
18546729	In vitro evolution of a peptide with a hematite binding motif that may constitute a natural metal-oxide binding archetype.	Environmental Science & Technology	2008
18639935	Differential tapasin dependence of MHC class I molecules correlates with conformational changes upon peptide dissociation: a molecular dynamics simulation study.	Molecular Immunology	2008
17366497	Dynamic protonation equilibrium of solvated acetic acid.	Angewandte Chemie - International Edition	2007
26633227	Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman.	Journal of Chemical Theory and Computation	2007
16884282	Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.	Journal of Physical Chemistry B	2006
16245317	Molecular docking of balanol to dynamics snapshots of protein kinase A.	Proteins: Structure, Function and Bioinformatics	2005
14579358	Characterization of the active site of DNA polymerase beta by molecular dynamics and quantum chemical calculation.	Proteins: Structure, Function and Bioinformatics	2003
12609878	Molecular basis for microbial adhesion to geochemical surfaces: computer simulation of Pseudomonas aeruginosa adhesion to goethite.	Biophysical Journal	2003
12785867	8-Oxoguanine enhances bending of DNA that favors binding to glycosylases.	J Am Chem Soc	2003
12603159	Characterization of electronic structure and properties of a Bis(histidine) heme model complex.	Journal of the American Chemical Society	2003
12434428	Molecular structure of the outer bacterial membrane of Pseudomonas aeruginosa via classical simulation.	Biopolymers	2002
12382291	Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms.	Biopolymers	2002
11746677	Revisiting the structural flexibility of the complex p21(ras)-GTP: the catalytic conformation of the molecular switch II.	Proteins: Structure, Function and Bioinformatics	2001
11463645	Computer simulation of the rough lipopolysaccharide membrane of Pseudomonas aeruginosa.	Biophysical Journal	2001
11371635	The arginine finger of RasGAP helps Gln-61 align the nucleophilic water in GAP-stimulated hydrolysis of GTP.	Proceedings of the National Academy of Sciences of the United States of America	2001
10685051	Similarities in the HIV-1 and ASV integrase active sites upon metal cofactor binding.	Biopolymers	2000
10341665	Mouse acetylcholinesterase unliganded and in complex with huperzine A: a comparison of molecular dynamics simulations.	Biopolymers	1999
10423544	Molecular dynamics of mouse acetylcholinesterase complexed with huperzine A.	Biopolymers	1999
10354426	Molecular dynamics studies on the HIV-1 integrase catalytic domain.	Biophys J	1999
8679940	Binding of tacrine and 6-chlorotacrine by acetylcholinesterase.	Biopolymers	1996
8568817	Theoretical study of inhibition of adenosine deaminase by (8R)-coformycin and (8R)-deoxycoformycin.	Journal of Medicinal Chemistry	1996
8122110	Open "back door" in a molecular dynamics simulation of acetylcholinesterase.	Science	1994
8338840	Inversion of receptor binding preferences by mutagenesis: free energy thermodynamic integration studies on sugar binding to L-arabinose binding proteins.	Biochemistry	1993
1784186	Theoretical calculations of relative affinities of binding.	Methods in Enzymology	1991