Journal Article (107)
2018
Journal Article
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases. Frontiers in Chemistry (6), 164 (2018)
Journal Article
6, 480 (2018)
Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. Frontiers in Chemistry
Journal Article
122 (10), pp. 2769 - 2778 (2018)
Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines. The Journal of Physical Chemistry B
Journal Article
47, pp. 4941 - 4949 (2018)
Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory. Dalton Transactions
Journal Article
36 (10), pp. 2668 - 2677 (2018)
A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R). Journal of Biomolecular Structure and Dynamics
Journal Article
58 (4), pp. 826 - 836 (2018)
Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States. Journal of Chemical Information and Modeling
Journal Article
122, pp. 7699 - 7710 (2018)
Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition. The Journal of Physical Chemistry B 2017
Journal Article
17 (9), pp. 4676 - 4686 (2017)
Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separation. Crystal Growth & Design
Journal Article
1859 (8), pp. 1335 - 1349 (2017)
Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable region. Biochimica et Biophysica Acta (BBA) - Biomembranes
Journal Article
32 (1), pp. 434 - 443 (2017)
Probing the druggability of membrane-bound Rab5 by molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry
Journal Article
38 (1), pp. 43 - 56 (2017)
Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences
Journal Article
41 (15), pp. 7347 - 7355 (2017)
The thermochemistry of long chain olefin isomers during hydroformylation. New Journal of Chemistry
Journal Article
63 (10), pp. 4576 - 4585 (2017)
Predicting Solvent Effects on the 1-dodecene Hydroformylation Reaction Equilibrium. AIChE-Journal
Journal Article
46 (30), pp. 10050 - 10056 (2017)
A mononuclear iron carbonyl complex [Fe(μ-bdt)(CO)2(PTA)2] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential. Dalton Transactions
Journal Article
18 (1), 100 (2017)
Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer. International Journal of Molecular Sciences
Journal Article
8 (6), pp. 1404 - 1415 (2017)
Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking. ACS Chemical Neuroscience
Journal Article
8 (4), pp. 826 - 836 (2017)
Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor. ACS Chemical Neuroscience
Journal Article
35 (9), pp. 2040 - 2048 (2017)
The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands. Journal of Biomolecular Structure and Dynamics
Journal Article
85 (1), pp. 17 - 29 (2017)
Double Phosphorylation-Induced Structural Changes in the Signal-Receiving Domain of IκBα in Complex with NF-κB. Proteins: Structure, Function, and Bioinformatics 2016
Journal Article
7 (2), pp. 185 - 195 (2016)
Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques. ACS Chemical Neuroscience