Journal Article (96)
2017
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