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ResearcherID: P-8597-2016

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Employment (3)

University of California, Davis: Davis, California, US

2020-07-01 to present | Associate Professor (Chemistry)
Employment
Source: Self-asserted source
Lee-Ping Wang

University of California Davis: Davis, CA, US

2015-07-01 to 2020-06-30 | Assistant Professor (Chemistry)
Employment
Source: Self-asserted source
Lee-Ping Wang

Stanford University: Stanford, CA, US

2011-09-01 to 2015-06-30 | Simbios Distinguished Postdoctoral Fellow (Chemistry)
Employment
Source: Self-asserted source
Lee-Ping Wang

Education and qualifications (2)

Massachusetts Institute of Technology: Cambridge, MA, US

2006-09-01 to 2011-06-15 | Ph.D., Physical Chemistry (Chemistry)
Education
Source: Self-asserted source
Lee-Ping Wang

University of California Berkeley: Berkeley, CA, US

2002-01-01 to 2006-06-01 | B.A. (Physics)
Education
Source: Self-asserted source
Lee-Ping Wang

Works (50 of 95)

Items per page:
Page 1 of 2

HydE Catalytic Mechanism Is Powered by a Radical Relay with Redox-Active Fe(I)-Containing Intermediates

Journal of the American Chemical Society
2025-02-12 | Journal article
DOI: 10.1021/jacs.4c12668
Contributors: Nanhao Chen; Guodong Rao; Lizhi Tao; R. David Britt; Lee-Ping Wang
Source: check_circle
Crossref

Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling

Journal of Chemical Information and Modeling
2024-10-14 | Journal article
DOI: 10.1021/acs.jcim.4c00761
Contributors: Jesi Lee; Dean Joseph Tantillo; Lee-Ping Wang; Oliver Fiehn
Source: check_circle
Crossref

Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics

Journal of Chemical Information and Modeling
2024-10-14 | Journal article
DOI: 10.1021/acs.jcim.4c00760
Contributors: Jesi Lee; Dean Joseph Tantillo; Lee-Ping Wang; Oliver Fiehn
Source: check_circle
Crossref

Two P, Ten P, White P, Red P: Mechanistic Exploration of the Oligomerization of Red Phosphorus from Diphosphorus with the Ab Initio Nanoreactor

Inorganic Chemistry
2024-10-14 | Journal article
DOI: 10.1021/acs.inorgchem.4c02299
Contributors: Nathan D. Yoshino; Lee-Ping Wang
Source: check_circle
Crossref

Reactant Discovery with an Ab Initio Nanoreactor: Exploration of Astrophysical N-Heterocycle Precursors and Formation Pathways

ACS Earth and Space Chemistry
2024-09-19 | Journal article
DOI: 10.1021/acsearthspacechem.4c00120
Contributors: Sommer L. Johansen; Heejune Park; Lee-Ping Wang; Kyle N. Crabtree
Source: check_circle
Crossref

Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model

2024-08-16 | Preprint
DOI: 10.21203/rs.3.rs-4650185/v1
Contributors: Lee-Ping Wang; Margaret Berrens; Davide Donadio
Source: check_circle
Crossref

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

The Journal of Physical Chemistry B
2024-08-15 | Journal article
DOI: 10.1021/acs.jpcb.4c03167
Contributors: Pavan Kumar Behara; Hyesu Jang; Joshua T. Horton; Trevor Gokey; David L. Dotson; Simon Boothroyd; Christopher I. Bayly; Daniel J. Cole; Lee-Ping Wang; David L. Mobley
Source: check_circle
Crossref

A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins

Journal of Chemical Theory and Computation
2024-08-13 | Journal article
DOI: 10.1021/acs.jctc.4c00623
Contributors: Chenchen Song; Lee-Ping Wang
Source: check_circle
Crossref

Revealing elusive conformations of sucrose from hydrogen bond J-coupling in H<sub>2</sub>O: A combined NMR and quantum mechanics study.

Magnetic resonance in chemistry : MRC
2024-07-09 | Journal article
DOI: 10.1002/mrc.5473
PMID: 38981694
Contributors: Kwon J; Reeves HL; Wang LP; Daron Freedberg
Source: Self-asserted source
Lee-Ping Wang

Tuning Potential Functions to Host–Guest Binding Data

Journal of Chemical Theory and Computation
2024-01-09 | Journal article
DOI: 10.1021/acs.jctc.3c01050
Contributors: Jeffry Setiadi; Simon Boothroyd; David R. Slochower; David L. Dotson; Matthew W. Thompson; Jeffrey R. Wagner; Lee-Ping Wang; Michael K. Gilson
Source: check_circle
Crossref

Copper(II) Affects the Biochemical Behavior of Proinsulin C-peptide by Forming Ternary Complexes with Serum Albumin

Journal of the American Chemical Society
2023-08-02 | Journal article
DOI: 10.1021/jacs.3c04599
Contributors: Jessica A. San Juan; Khetpakorn Chakarawet; Zhecheng He; Rebeca L. Fernandez; Michael J. Stevenson; Nathaniel H. O. Harder; Samuel E. Janisse; Lee-Ping Wang; R. David Britt; Marie C. Heffern
Source: check_circle
Crossref

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.

Journal of chemical theory and computation
2023-05-11 | Journal article | Author
DOI: 10.1021/acs.jctc.3c00039
PMID: 37167319
PMC: PMC10269353
Contributors: Boothroyd S; Pavan Kumar Behara; Owen Madin; David F. Hahn; Jang H; Vytautas Gapsys; Wagner JR; Horton JT; Dotson DL; Matthew W. Thompson et al.
Source: Self-asserted source
Lee-Ping Wang

The impact of conformational sampling on first-principles calculations of vicinal COCH J-couplings in carbohydrates

Glycobiology
2023-01-08 | Journal article
DOI: 10.1093/glycob/cwac073
Contributors: Hannah L Reeves; Lee-Ping Wang
Source: check_circle
Crossref

Exploration and validation of force field design protocols through QM-to-MM mapping

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP02864F
Contributors: Chris Ringrose; Joshua T. Horton; Lee-Ping Wang; Daniel J. Cole
Source: check_circle
Crossref

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

The Journal of Physical Chemistry A
2022-10-27 | Journal article
DOI: 10.1021/acs.jpca.2c03072
Contributors: Christina Yeo; Minh Nguyen; Lee-Ping Wang
Source: check_circle
Crossref

Correction to Development and Validation of AMBER-FB15-Compatible Force Field Parameters for Phosphorylated Amino Acids

The Journal of Physical Chemistry B
2022-10-27 | Journal article
DOI: 10.1021/acs.jpcb.2c06820
Contributors: John P. Stoppelman; Tracey T. Ng; Paul S. Nerenberg; Lee-Ping Wang
Source: check_circle
Crossref

O-Acetyl Migration within the Sialic Acid Side Chain: A Mechanistic Study Using the Ab Initio Nanoreactor

Biochemistry
2022-09-20 | Journal article
DOI: 10.1021/acs.biochem.2c00343
Contributors: Lisa Oh; Yang Ji; Wanqing Li; Ajit Varki; Xi Chen; Lee-Ping Wang
Source: check_circle
Crossref

SARS-CoV-2 and MERS-CoV Spike Protein Binding Studies Support Stable Mimic of Bound 9-<i>O</i>-Acetylated Sialic Acids.

Molecules (Basel, Switzerland)
2022-08-20 | Journal article
DOI: 10.3390/molecules27165322
PMID: 36014560
PMC: PMC9415320
Contributors: Lisa Oh; Varki A; Xi Chen; Wang LP
Source: Self-asserted source
Lee-Ping Wang

Multireference configuration interaction study of the predissociation of C2 via its F1Π u state

The Journal of Chemical Physics
2022-07-14 | Journal article
DOI: 10.1063/5.0097451
Contributors: Zhongxing Xu; S. R. Federman; William M. Jackson; Cheuk-Yiu Ng; Lee-Ping Wang; Kyle N. Crabtree
Source: check_circle
Crossref

Erratum: “Geometry optimization made simple with explicit translation and rotation coordinates” [J. Chem. Phys. 144, 214108 (2016)]

The Journal of Chemical Physics
2022-07-07 | Journal article
DOI: 10.1063/5.0102029
Contributors: Lee-Ping Wang; Chenchen Song
Source: check_circle
Crossref

Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages

Journal of the American Chemical Society
2022-06-29 | Journal article
DOI: 10.1021/jacs.2c04179
Contributors: Quynh Nhu N. Nguyen; Kay T. Xia; Yue Zhang; Nanhao Chen; Mariko Morimoto; Xiaokun Pei; Yang Ha; Jinghua Guo; Wanli Yang; Lee-Ping Wang et al.
Source: check_circle
Crossref

Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties

Journal of Chemical Theory and Computation
2022-06-14 | Journal article
DOI: 10.1021/acs.jctc.1c01268
Contributors: Simon Boothroyd; Owen C. Madin; David L. Mobley; Lee-Ping Wang; John D. Chodera; Michael R. Shirts
Source: check_circle
Crossref

Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation

Journal of Chemical Theory and Computation
2022-06-14 | Journal article
DOI: 10.1021/acs.jctc.1c01111
Contributors: Simon Boothroyd; Lee-Ping Wang; David L. Mobley; John D. Chodera; Michael R. Shirts
Source: check_circle
Crossref

Proposed Mechanism for the Biosynthesis of the [FeFe] Hydrogenase H-Cluster: Central Roles for the Radical SAM Enzymes HydG and HydE

ACS Bio & Med Chem Au
2022-02-16 | Journal article
DOI: 10.1021/acsbiomedchemau.1c00035
Contributors: R. David Britt; Lizhi Tao; Guodong Rao; Nanhao Chen; Lee-Ping Wang
Source: check_circle
Crossref

Accumulation and Pulse Electron Paramagnetic Resonance Spectroscopic Investigation of the 4-Oxidobenzyl Radical Generated in the Radical S-Adenosyl-l-methionine Enzyme HydG

Biochemistry
2022-01-18 | Journal article
DOI: 10.1021/acs.biochem.1c00619
Contributors: Guodong Rao; Nanhao Chen; David A. Marchiori; Lee-Ping Wang; R. David Britt
Source: check_circle
Crossref

Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines.

Metabolites
2022-01-12 | Journal article
DOI: 10.3390/metabo12010068
PMID: 35050190
PMC: PMC8779335
Contributors: Lee J; Tobias Kind; Dean Tantillo; Wang LP; Oliver Fiehn
Source: Self-asserted source
Lee-Ping Wang

The automated optimisation of a coarse-grained force field using free energy data

Physical Chemistry Chemical Physics
2021 | Journal article
DOI: 10.1039/D0CP05041E
Contributors: Javier Caceres-Delpiano; Lee-Ping Wang; Jonathan W. Essex
Source: check_circle
Crossref

Development and Validation of AMBER-FB15-Compatible Force Field Parameters for Phosphorylated Amino Acids

The Journal of Physical Chemistry B
2021-11-04 | Journal article
DOI: 10.1021/acs.jpcb.1c07547
Contributors: John P. Stoppelman; Tracey T. Ng; Paul S. Nerenberg; Lee-Ping Wang
Source: check_circle
Crossref

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

The Journal of chemical physics
2021-11-01 | Journal article | Author
DOI: 10.1063/5.0059356
PMID: 34852489
PMC: PMC8614229
Contributors: Daniel G. A. Smith; Annabelle Lolinco; Zachary Glick; Jiyoung Lee; Asem Alenaizan; Taylor Barnes; Carlos H. Borca; Roberto Di Remigio Eikås; David Dotson; Sebastian Ehlert et al.
Source: Self-asserted source
Lee-Ping Wang

Identification and characterization of metamorphic proteins: Current and future perspectives

Biopolymers
2021-10 | Journal article
DOI: 10.1002/bip.23473
Contributors: Madhurima Das; Nanhao Chen; Andy LiWang; Lee‐Ping Wang
Source: check_circle
Crossref

Quantum Chemical Study of a Radical Relay Mechanism for the HydG-Catalyzed Synthesis of a Fe(II)(CO)2(CN)cysteine Precursor to the H-Cluster of [FeFe] Hydrogenase

Biochemistry
2021-10-12 | Journal article
DOI: 10.1021/acs.biochem.1c00379
Contributors: Nanhao Chen; Guodong Rao; R. David Britt; Lee-Ping Wang
Source: check_circle
Crossref

Fold-switching proteins.

Biopolymers
2021-10-01 | Journal article
DOI: 10.1002/bip.23478
PMID: 34694634
Contributors: Andy LiWang; Porter LL; Wang LP
Source: Self-asserted source
Lee-Ping Wang

Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.

Journal of chemical theory and computation
2021-09-22 | Journal article | Author
DOI: 10.1021/acs.jctc.1c00571
PMID: 34551262
PMC: PMC8511297
Contributors: Yudong Qiu; Daniel G. A. Smith; Simon Boothroyd; Jang H; David F. Hahn; Wagner J; Caitlin Bannan; Gokey T; Victoria T Lim; Stern CD et al.
Source: Self-asserted source
Lee-Ping Wang

Quantum Chemistry Calculations for Metabolomics.

Chemical reviews
2021-05-12 | Journal article | Author
DOI: 10.1021/acs.chemrev.0c00901
PMID: 33979149
PMC: PMC8161423
Contributors: Ricardo Moreira Borges; Sean Colby; Susanta Das; Arthur Edison; Oliver Fiehn; Tobias Kind; Jesi Lee; Amy (Bellinghiere) Merrill ; Kenneth M. Merz, Jr.; Tom Metz et al.
Source: Self-asserted source
Lee-Ping Wang

Reversible <i>O</i>-Acetyl Migration within the Sialic Acid Side Chain and Its Influence on Protein Recognition.

ACS chemical biology
2021-03-26 | Journal article | Author
DOI: 10.1021/acschembio.0c00998
PMID: 33769035
PMC: PMC8464613
Contributors: Ji Y; Aniruddha Sasmal; Li W; Lisa Oh; Srivastava S; Hargett AA; Brian R Wasik; Hai Yu; Diaz S; Choudhury B et al.
Source: Self-asserted source
Lee-Ping Wang

Resurrected Ancestors Reveal Origins of Metamorphism in XCL1.

Trends in biochemical sciences
2021-03-19 | Journal article
DOI: 10.1016/j.tibs.2021.03.003
PMID: 33752957
Contributors: LiWang PJ; Wang LP; LiWang A
Source: Self-asserted source
Lee-Ping Wang

Data-driven analysis of the number of Lennard–Jones types needed in a force field

Communications Chemistry
2020-11-13 | Journal article
DOI: 10.1038/s42004-020-00395-w
Contributors: Michael Schauperl; Sophie M Kantonen; Lee-Ping Wang; Michael K Gilson
Source: check_circle
Crossref

A combined NMR, MD and DFT conformational analysis of 9-O-acetyl sialic acid-containing GM3 ganglioside glycan and its 9-N-acetyl mimic.

Glycobiology
2020-09-01 | Journal article
DOI: 10.1093/glycob/cwaa040
PMID: 32350512
PMC: PMC8179627
Contributors: Li W; Battistel MD; Reeves H; Lisa Oh; Yu H; Xi Chen; Wang LP; Freedberg DI
Source: Self-asserted source
Lee-Ping Wang

Capturing non-local through-bond effects in molecular mechanics force fields I: Fragmenting molecules for quantum chemical torsion scans [Article v1.1]

2020-08-28 | Preprint
DOI: 10.1101/2020.08.27.270934
Contributors: Chaya D Stern; Christopher I Bayly; Daniel G A Smith; Josh Fass; Lee-Ping Wang; David L Mobley; John D Chodera
Source: check_circle
Crossref

Sequence-Based Prediction of Metamorphic Behavior in Proteins.

Biophysical journal
2020-08-14 | Journal article
DOI: 10.1016/j.bpj.2020.07.034
PMID: 32937108
PMC: PMC7567988
Contributors: Chen N; Das M; Andy LiWang; Wang LP
Source: Self-asserted source
Lee-Ping Wang

Driving torsion scans with wavefront propagation

The Journal of Chemical Physics
2020-06-28 | Journal article
DOI: 10.1063/5.0009232
Contributors: Yudong Qiu; Daniel G. A. Smith; Chaya D. Stern; Mudong Feng; Hyesu Jang; Lee-Ping Wang
Source: check_circle
Crossref

Linkage between Proximal and Distal Movements of P450cam Induced by Putidaredoxin

Biochemistry
2020-06-02 | Journal article
DOI: 10.1021/acs.biochem.0c00294
Contributors: Shu-Hao Liou; Shih-Wei Chuo; Yudong Qiu; Lee-Ping Wang; David B. Goodin
Source: check_circle
Crossref

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units.

The Journal of chemical physics
2020-06-01 | Journal article
DOI: 10.1063/5.0007615
PMID: 32534542
PMC: PMC7928072
Contributors: Stefan Seritan; Christoph Bannwarth; B. Scott Fales; Edward Hohenstein; Sara Kokkila Schumacher; Nathan Luehr; Snyder JW Jr; Chenchen Song; Titov AV; Ivan Ufimtsev et al.
Source: Self-asserted source
Lee-Ping Wang

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

Communications Chemistry
2020-04-03 | Journal article
DOI: 10.1038/s42004-020-0291-4
Contributors: Michael Schauperl; Paul S. Nerenberg; Hyesu Jang; Lee-Ping Wang; Christopher I. Bayly; David L. Mobley; Michael K. Gilson
Source: check_circle
Crossref
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Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations

Journal of Chemical Theory and Computation
2020-03-10 | Journal article
DOI: 10.1021/acs.jctc.9b01039
Contributors: Marshall Hutchings; Johnson Liu; Yudong Qiu; Chenchen Song; Lee-Ping Wang
Source: check_circle
Crossref

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

Journal of Chemical Theory and Computation
2020-02-11 | Journal article
DOI: 10.1021/acs.jctc.9b00713
Contributors: Sophie M. Kantonen; Hari S. Muddana; Michael Schauperl; Niel M. Henriksen; Lee-Ping Wang; Michael K. Gilson
Source: check_circle
Crossref

Force Field Development and Nanoreactor Chemistry

Challenges and Advances in Computational Chemistry and Physics
2019 | Book chapter
DOI: 10.1007/978-3-030-05600-1_6
Part of ISBN: 9783030055998
Part of ISBN: 9783030056001
Part of ISSN: 2542-4491
Part of ISSN: 2542-4483
Contributors: Lee-Ping Wang
Source: Self-asserted source
Lee-Ping Wang

Binding Thermodynamics of Host–Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

Journal of Chemical Theory and Computation
2019-11-12 | Journal article
DOI: 10.1021/acs.jctc.9b00748
Contributors: David R. Slochower; Niel M. Henriksen; Lee-Ping Wang; John D. Chodera; David L. Mobley; Michael K. Gilson
Source: check_circle
Crossref

Conformational Response of N-Terminally Truncated Cytochrome P450 3A4 to Ligand Binding in Solution

Biochemistry
2019-09-17 | Journal article
DOI: 10.1021/acs.biochem.9b00620
Contributors: Shih-Wei Chuo; Shu-Hao Liou; Lee-Ping Wang; R. David Britt; Thomas L. Poulos; Irina F. Sevrioukova; David B. Goodin
Source: check_circle
Crossref

Ab Initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States

The Astrophysical Journal
2019-09-10 | Journal article
DOI: 10.3847/1538-4357/ab35ea
Contributors: Zhongxing Xu; Nan Luo; S. R. Federman; William M. Jackson; Cheuk-Yiu Ng; Lee-Ping Wang; Kyle N. Crabtree
Source: check_circle
Crossref
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Peer review (9 reviews for 7 publications/grants)

Review activity for Journal of chemical information and modeling. (1)
Review activity for Journal of chemical theory and computation : (2)
Review activity for Journal of physical chemistry. (2)
Review activity for Journal of the American Chemical Society. (1)
Review activity for Nature communications (1)
Review activity for The journal of physical chemistry. (1)
Review activity for The journal of physical chemistry. (1)
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