Shunyang Wang

48PUBLICATIONS
87CO-AUTHORS
Computational chemistryComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Chemical thermodynamics and energeticsBioinformatic methods developmentProteins and peptides
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Publications (48)

|Oct 23, 2026
Translation-rotation internal coordinates with splicing (TRICS): A new approach to molecular geometry interpolation.

|Mar 10, 2026
Reparameterizing a Lipid Force Field Using Small-Angle X-ray Scattering to Improve Predictions of Multicomponent Membranes under Organic Solvent Stress.

Omar N A Demerdash, Micholas Dean Smith, Lee-Ping Wang

|Jan 23, 2026
Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.

Lee-Ping Wang, Margaret L Berrens, Davide Donadio

|Nov 19, 2025
High-Throughput Approach for Minimum Energy Pathway Search Using the Nudged Elastic Band Method with Efficient Data Handling and Parallel Computing.

Heejune Park, Benjamin P Pritchard, Lee-Ping Wang

|Jul 17, 2025
Computational Spectroscopy Studies of Model Ternary Complexes of Copper(II), C-Peptide, and Serum Albumin Using Excited State-Targeted Geometry Optimization.

Zhecheng He, Rebeca L Fernandez, Marie C Heffern

|Jan 30, 2025
HydE Catalytic Mechanism Is Powered by a Radical Relay with Redox-Active Fe(I)-Containing Intermediates.

Nanhao Chen, Guodong Rao, Lizhi Tao

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Frequent Collaborators

7 joint publications

R David Britt

5 joint publications

John D Chodera

5 joint publications

David L Mobley

5 joint publications

Michael K Gilson