J. Evanseck

发表

All-atom empirical potential for molecular modeling and dynamics studies of proteins.

Alexander D. MacKerell, M. Karplus, D. Nguyen, 1998, The journal of physical chemistry. B.

Locally accessible conformations of proteins: Multiple molecular dynamics simulations of crambin

M. Karplus, J. Evanseck, L. Caves, 1998, Protein science : a publication of the Protein Society.

Functional Significance of Hierarchical Tiers in Carbonmonoxy Myoglobin: Conformational Substates and Transitions Studied by Conformational Flooding Simulations

J. Evanseck, B. Schulze, H. Grubmueller, 2000 .

Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations.

William L Jorgensen, Orlando Acevedo, W. L. Jorgensen, 2007, Journal of chemical theory and computation.

The effect of solvent on a Lewis acid catalyzed Diels-Alder reaction, using computed and experimental kinetic isotope effects.

O. Acevedo, J. Evanseck, 2003, Organic letters.

Transition Structures of Hydrocarbon Pericyclic Reactions

K. Houk, J. Evanseck, Yi Li, 1992 .

Ab initio study of the SN2 reactions of hydroxide and hydroperoxide with chloromethane

W. L. Jorgensen, J. Blake, J. Evanseck, 1987 .

Solvent effects in molecular recognition

J. Evanseck, F. Diederich, D. Smithrud, 1992 .

The Scientific Method as a Scaffold to Enhance Communication Skills in Chemistry

Matthew N. Srnec, J. Evanseck, E. Gawalt, 2022, Journal of chemical education.

Structural, Dynamical, and Entropic Differences between SARS-CoV and SARS-CoV-2 s2m Elements Using Molecular Dynamics Simulations

J. Evanseck, M. Mihailescu, Kendy A. Pellegrene, 2022, ACS physical chemistry Au.

Bioinformatics analysis of the s2m mutations within the SARS‐CoV‐2 Omicron lineages

J. Evanseck, M. Mihailescu, Patrick E. Lackey, 2022, Journal of medical virology.

Anomeric effect in "high energy" phosphate bonds. Selective destabilization of the scissile bond and modulation of the exothermicity of hydrolysis.

Joshua A. Plumley, M. S. Chapman, J. Evanseck, 2008, Journal of the American Chemical Society.

Hybrid Meta-Generalized Gradient Functional Modeling of Boron-Nitrogen Coordinate Covalent Bonds.

Joshua A. Plumley, J. Evanseck, 2008, Journal of chemical theory and computation.

Metalated nitriles: SNi' cyclizations with a propargylic electrophile.

J. Evanseck, F. Fleming, P. Lu, 2015, Tetrahedron letters.

Theoretical investigation of intramolecular singlet carbene 1,4- and 1,2-cycloadditions

K. Houk, J. Evanseck, J. Mareda, 1990 .

Transition Structures of the Electrocyclic Reactions of cis,cis,cis‐1,3,5‐Cyclooctatriene

K. Houk, J. Evanseck, B. Thomas, 1993 .

Periodic trends and index of boron LEwis acidity.

Joshua A. Plumley, J. Evanseck, 2009, The journal of physical chemistry. A.

Effects of Side Arm Length and Structure of Para-Substituted Phenyl Derivatives on Their Binding to the Host Cyclobis(paraquat-p-phenylene).

Angel E. Kaifer, Jeffrey D. Evanseck, J. Evanseck, 1996, The Journal of organic chemistry.

Observation and interpretation of anomalous inorganic anion binding with α- and β-cyclodextrins in aqueous media

J. Evanseck, A. Kaifer, L. A. Godínez, 1996 .

Unexpected Roles of Guest Polarizability and Maximum Hardness, and of Host Solvation in Supramolecular Inclusion Complexes: A Dual Theoretical and Experimental Study

Jeffrey D. Evanseck, Marcelo J. Berardi, J. Evanseck, 1996 .

INCLUSION COMPLEXATION OF CYCLOBIS(PARAQUAT-p-PHENYLENE) AND RELATED CYCLOPHANE DERIVATIVES WITH SUBSTITUTED AROMATICS: COOPERATIVE NON-COVALENT CAVITY AND EXTERNAL INTERACTIONS

Angel E. Kaifer, Jeffrey D. Evanseck, Alan P. Marchand, 1997 .

Impact of multiple cation-pi interactions upon calix[4]arene substrate binding and specificity.

J. Evanseck, J. Norton, Alba T. Macias, 2003, Journal of the American Chemical Society.

Computational and Conformational Evaluation of FTase Alternative Substrates: Insight into a Novel Enzyme Binding Pocket

Brian S. Henriksen, Todd J. Zahn, Jeffrey D. Evanseck, 2005, J. Chem. Inf. Model..

Chapter 13 Principal Components Analysis: A Review of its Application on Molecular Dynamics Data

Jeffrey D. Evanseck, Steven M. Firestine, Anne E. Loccisano, 2006 .

Multi-Ion Bridged Pathway of N-Oxides to 1,3-Dipole Dilithium Oxide Complexes.

J. Evanseck, J. Rohde, M. Neal, 2021, The Journal of organic chemistry.

Electrocyclic reactions of 1-substituted 1,3,5,7-octatetraenes. An ab initio molecular orbital study of torquoselectivity in eight-electron electrocyclizations

K. Houk, J. Evanseck, B. Thomas, 1993 .

Transition Structures of Thermally Allowed Disrotatory Electrocyclizations. The Prediction of Stereoselective Substituent Effects in Six-Electron Pericyclic Reactions

D. Spellmeyer, K. Houk, J. Evanseck, 1995 .

Electrocyclic Reactions of 1-Substituted 1,3,5,7-Octatetraenes (I) and (II). An ab initio Molecular Orbital Study of Torquoselectivity in Eight-Electron Electrocyclizations.

K. Houk, J. Evanseck, B. Thomas, 1993 .

Hyperconjugation-mediated solvent effects in phosphoanhydride bonds.

M. S. Chapman, J. Evanseck, Jean C. Summerton, 2012, The journal of physical chemistry. A.

Secondary anchor substitutions in an HLA-A*0201-restricted T-cell epitope derived from Her-2/neu.

J. Evanseck, Hongmei Shen, W. Meng, 2007, Molecular immunology.

Transition States and Transition Structures

O. Acevedo, J. Evanseck, 2004 .

Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study.

M Eichinger, M. Parrinello, J. Evanseck, 2001, Biophysical journal.

Theoretical predictions of activation energies for 1,2-hydrogen shifts in singlet carbenes

K. Houk, J. Evanseck, 1990 .

Cooperative Role of Arg45 and His64 in the Spectroscopic A3 State of Carbonmonoxy Myoglobin: Molecular Dynamics Simulations, Multivariate Analysis, and Quantum Mechanical Computations

J. Evanseck, B. Schulze, 1999 .

Common Hydrogen Bond Interactions in Diverse Phosphoryl Transfer Active Sites

M. S. Chapman, J. Evanseck, G. M. Martin, 2014, PloS one.

Simulation analysis of triose phosphate isomerase: conformational transition and catalysis.

M. Karplus, M. Field, J. Evanseck, 1992, Faraday discussions.

Conserved Elements in the 3'-UTR of SARS-CoV-2: Involvement in Genomic Dimerization and Interactions with Cellular Micrornas

J. Evanseck, M. Mihailescu, Kendy A. Pellegrene, 2021, Biophysical Journal.

Intramolecular Charge-Assisted Hydrogen Bond Strength in Pseudochair Carboxyphosphate

J. Evanseck, S. Kochanek, S. Firestine, 2014, The journal of physical chemistry. B.

Effect of a bound non-nucleoside RT inhibitor on the dynamics of wild-type and mutant HIV-1 reverse transcriptase.

Marcela Madrid, Jeffry D Madura, J. Madura, 2005, Journal of the American Chemical Society.

Density Functional Theory Study of Aqueous-Phase Rate Acceleration and Endo/Exo Selectivity of the Butadiene and Acrolein Diels−Alder Reaction

J. Evanseck, Sue Kong and, 2000 .

Strong coordination of tetraphenylborate anion to copper(I) bipyridine and phenanthroline-based complexes and its effect on catalytic activity in the cyclopropanation of styrene.

J. Evanseck, T. Pintauer, L. Matosziuk, 2009, Inorganic chemistry.

Parameterization of the miniPEG-Modified γPNA Backbone: Toward Induced γPNA Duplex Dissociation

J. Evanseck, L. Nilsson, M. Mihailescu, 2023, Journal of chemical theory and computation.

Highly conserved s2m element of SARS-CoV-2 dimerizes via a kissing complex and interacts with host miRNA-1307-3p

Robert G. Brinson, J. Evanseck, M. Mihailescu, 2021, Nucleic acids research.

SARS-CoV-2 highly conserved s2m element dimerizes via a kissing complex and interacts with host miRNA-1307-3p

Robert G. Brinson, J. Evanseck, M. Mihailescu, 2020, bioRxiv.

Effect of the SARS-CoV-2 Delta-associated G15U mutation on the s2m element dimerization and its interactions with miR-1307-3p

J. Evanseck, M. Mihailescu, Patrick E. Lackey, 2023, bioRxiv.

Delta SARS-CoV-2 s2m Structure, Dynamics, and Entropy: Consequences of the G15U Mutation

J. Evanseck, M. Mihailescu, Patrick E. Lackey, 2023, ACS Physical Chemistry Au.

Covalent and ionic nature of the dative bond and account of accurate ammonia borane binding enthalpies.

Joshua A. Plumley, J. Evanseck, 2007, The journal of physical chemistry. A.

Molecular Dynamics Simulation and Preliminary Analysis of a Lipid Bilayer near the Liquid-Crystalline Phase

Matthew P. Repasky, J. Evanseck, R. Rajamani, 1996 .

Cadmium Sulfate Nanocrystals: Computational Analysis

J. Madura, J. Evanseck, Zhigang Zhou, 2014 .

Computational investigation of the mechanism of n5-carboxyaminoimidazole ribonculeotide synthetase

J. Evanseck, Venkata S. Pakkala, 2012 .

Uridylation of the histone mRNA stem-loop weakens binding interactions with SLBP while maintaining interactions with 3’hExo

J. Evanseck, M. Mihailescu, S. E. Harris, 2023, RNA biology.

Squaramide Structure and Interactions with Benzene

J. Evanseck, Thomas D Montgomery, Serina Tressler, 2022 .

Enhanced sampling by multiple molecular dynamics trajectories: carbonmonoxy myoglobin 10 micros A0-->A(1-3) transition from ten 400 picosecond simulations.

Orlando Acevedo, Anne E. Loccisano, O. Acevedo, 2004, Journal of molecular graphics & modelling.

Impact of multiple cation-pi interactions upon calix[4]arene substrate binding and specificity.

J. Evanseck, J. Norton, Alba T. Macias, 2003, Journal of the American Chemical Society.

Generalized anomeric interpretation of the "high-energy" N-P bond in N-methyl-N'-phosphorylguanidine: importance of reinforcing stereoelectronic effects in "high-energy" phosphoester bonds.

M. S. Chapman, J. Evanseck, E. Ruben, 2005, Journal of the American Chemical Society.