L. Wickstrom

发表

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.

C. Simmerling, James Maier, Carmenza Martinez, 2015, Journal of chemical theory and computation.

The linear interaction energy method for the prediction of protein stability changes upon mutation

R. Levy, E. Gallicchio, L. Wickstrom, 2012, Proteins.

Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.

R. Levy, E. Gallicchio, L. Wickstrom, 2013, Journal of chemical theory and computation.

Parameterization of an effective potential for protein–ligand binding from host–guest affinity data

M. Gilson, R. Levy, E. Gallicchio, 2016, Journal of molecular recognition : JMR.

Evaluation of Salt Bridge Structure and Energetics in Peptides Using Explicit, Implicit, and Hybrid Solvation Models.

Asim Okur, C. Simmerling, L. Wickstrom, 2008, Journal of chemical theory and computation.

Improving the description of salt bridge strength and geometry in a Generalized Born model.

Asim Okur, C. Simmerling, L. Wickstrom, 2011, Journal of molecular graphics & modelling.

The unfolded state of the villin headpiece helical subdomain: computational studies of the role of locally stabilized structure.

D. Raleigh, V. Hornak, Asim Okur, 2006, Journal of molecular biology.

Resolving the Ligand-Binding Specificity in c-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment.

P. Cieplak, Danzhou Yang, L. Wickstrom, 2017, The journal of physical chemistry. B.

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Andrew C. Simmonett, D. Roe, L. Wickstrom, 2020 .

New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif.

Satishkumar V. Gadhiya, E. Gallicchio, W. Harding, 2018, ACS medicinal chemistry letters.

The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin.

E. Gallicchio, L. Wickstrom, Tom Kurtzman, 2019, The journal of physical chemistry. B.

Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

Satishkumar V. Gadhiya, E. Gallicchio, W. Harding, 2019, PloS one.

Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease

Arthur J. Olson, Lauren Wickstrom, Stefano Forli, 2014, The journal of physical chemistry. B.

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory.

Andrew C. Simmonett, D. Roe, L. Wickstrom, 2020, Journal of chemical theory and computation.

Combining Flipped Classroom with POGIL in an Urban Community College Setting: A Pilot Study

L. Wickstrom, Sheila Sarkar, Nipa Deora, 2020 .

Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association.

R. Levy, E. Gallicchio, L. Wickstrom, 2020, Biophysical journal.

Reconciling the solution and X-ray structures of the villin headpiece helical subdomain: molecular dynamics simulations and double mutant cycles reveal a stabilizing cation-pi interaction.

D. Raleigh, V. Hornak, C. Simmerling, 2007, Biochemistry.

Evaluating the performance of the ff99SB force field based on NMR scalar coupling data.

Lauren Wickstrom, Carlos Simmerling, Asim Okur, 2009, Biophysical journal.

Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR Experiments

Danzhou Yang, L. Wickstrom, J. Xia, 2019, Molecules.

A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge

Lauren Wickstrom, Rajat Kumar Pal, Ronald M. Levy, 2016, Journal of Computer-Aided Molecular Design.

Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.

Lauren Wickstrom, Michael K Gilson, Tom Kurtzman, 2016, The journal of physical chemistry. B.

Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.

E. Gallicchio, L. Wickstrom, Lieyang Chen, 2022, Physical chemistry chemical physics : PCCP.

Reconciling the solution and X-ray structures of the villin headpiece helical subdomain: molecular dynamics simulations and double mutant cycles reveal a stabilizing cation-pi interaction.

D. Raleigh, V. Hornak, C. Simmerling, 2007, Biochemistry.

Improved Efficiency of Replica Exchange Simulations through Use of a Hybrid Explicit/Implicit Solvation Model.

Asim Okur, Lauren Wickstrom, Melinda Layten, 2006, Journal of chemical theory and computation.

Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation.

Lauren Wickstrom, Viktor Hornak, Carlos Simmerling, 2007, The journal of physical chemistry. B.

Exploring the Free Energy Landscape and Thermodynamics of Protein-Protein Association: HIV-1 Integrase Multimerization Induced by an Allosteric Inhibitor

R. Levy, L. Wickstrom, M. Kvaratskhelia, 2020, bioRxiv.

Combining Alchemical Transformation with Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites.

E. Gallicchio, Danzhou Yang, L. Wickstrom, 2020, Journal of chemical theory and computation.

The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin.

L. Wickstrom, Peng He, Sheila Sarkar, 2019, The journal of physical chemistry. B.

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge

Arthur J. Olson, Lauren Wickstrom, Alex L. Perryman, 2014, Journal of Computer-Aided Molecular Design.