Journal Article (106)
2019
Journal Article
86, pp. 264 - 277 (2019)
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models. Journal of Molecular Graphics and Modelling
Journal Article
7 (1), pp. 1028 - 1037 (2019)
Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering
Journal Article
21, pp. 18386 - 18392 (2019)
The effect of CO2 loading on alkanolamine absorbents in aqueous solutions. Physical Chemistry Chemical Physics
Journal Article
20 (19), 4773 (2019)
Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes. International Journal of Molecular Sciences
Journal Article
123 (43), pp. 9321 - 9327 (2019)
Toward a Molecular Reorganization Energy-Based Analysis of Third- Order Nonlinear Optical Properties of Polymethine Dyes and J‑Aggregates. The Journal of Physical Chemistry A
Journal Article
48 (18), 5939, pp. 5933 (2019)
Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation. Dalton Transactions
Journal Article
9 (12), 665 (2019)
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals 2018
Journal Article
8, pp. 36662 - 36674 (2018)
Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Advances
Journal Article
39 (19), pp. 1335 - 1343 (2018)
Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry
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
Journal Article
102, pp. 229 - 237 (2016)
Resolution of Structural Isomers of Complex Reaction Mixtures in Homogeneous Catalysis. Chemical Engineering and Processing
Journal Article
2016 (52), pp. 8309 - 8312 (2016)
Diversity in a simple co-crystal: racemic and kryptoracemic behaviour. Chemical Communications
Journal Article
12 (1), e1004704 (2016)
The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel. PLoS Computational Biology 2015
Journal Article
137, pp. 768 - 785 (2015)
The thermodynamics and biodegradability of chelating agents upon metal extraction. Chemical Engineering Science
Journal Article
137 (34), pp. 11095 - 11104 (2015)
Are the crystal structures of enantiopure and racemic mandelic acids determined by kinetics or thermodynamics? Journal of the American Chemical Society
Journal Article
119 (26), pp. 6773 - 6780 (2015)
Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes. The Journal of Physical Chemistry A
Journal Article
119 (43), pp. 3870 - 13882 (2015)
Rates and Routes of Electron Transfer of [NiFe]-Hydrogenase in an Enzymatic Fuel Cell. The Journal of Physical Chemistry B
Journal Article
19 (2), pp. 321 - 332 (2015)
Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions. Molecular Diversity
Journal Article
2, 32 (2015)
Structural modeling of the N-terminal signal–receiving domain of IκBα. frontiers in Molecular Biosciences 2014
Journal Article
53 (8), pp. 4243 - 4249 (2014)
NiI/RuII Model for the Ni–L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity. Inorganic Chemistry
Journal Article
2014 (22), pp. 3587 - 3599 (2014)
Spin‐State‐Dependent Properties of an Iron(III) Hydrogenase Mimic. European Journal of Inorganic Chemistry
Journal Article
43 (25), pp. 9392 - 9405 (2014)
[NiFe] hydrogenases: how close do structural and functional mimics approach the active site? Dalton Transactions
Journal Article
136 (50), pp. 17366 - 17369 (2014)
Direct Observation of Key Catalytic Intermediates in a Photoinduced Proton Reduction Cycle with a Diiron Carbonyl Complex. Journal of the American Chemical Society
Journal Article
43, pp. 4537 - 4549 (2014)
Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site. Dalton Transactions 2013
Journal Article
19 (43), pp. 14566 - 14572 (2013)
Effect of Cyanide Ligands on the Electronic Structure of [FeFe] Hydrogenase Active-Site Model Complexes with an Azadithiolate Cofactor. Chemistry – A European Journal
Journal Article
41 (5), pp. 1317 - 1324 (2013)
Microbial hydrogen splitting in the presence of oxygen. Biochemical Society Transactions
Journal Article
135 (9), pp. 3633 - 3639 (2013)
Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis. Journal of the American Chemical Society 2012
Journal Article
48 (6), pp. 823 - 825 (2012)
Spectroscopic characterization of the key catalytic intermediate Ni-C in the O2-tolerant [NiFe] hydrogenase I from Aquifex aeolicus: evidence of a weakly bound hydride. Chemical Communications
Journal Article
51 (4), pp. 2338 - 2348 (2012)
Mixed-valence nickel-iron dithiolate models of the [NiFe]-hydrogenase active site. Inorganic Chemistry
Journal Article
51 (16), pp. 8931 - 8941 (2012)
Connecting [NiFe]- and [FeFe]-Hydrogenases: Mixed-Valence Nickel-Iron Dithiolates with Rotated Structures. Inorganic Chemistry
Journal Article
7 (4), e34870 (2012)
The Interaction Properties of the Human Rab GTPase Family – A Comparative Analysis Reveals Determinants of Molecular Binding Selectivity. PLoS ONE