Yingjie Wang

发表

On the Interfragment Exchange in the X-Pol Method.

Lingchun Song, D. Truhlar, Jiali Gao, 2010, Journal of chemical theory and computation.

Explicit polarization theory

Michael J. M. Mazack, D. Truhlar, Jiali Gao, 2016 .

Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.

D. Truhlar, Jiali Gao, Alessandro Cembran, 2012, The journal of physical chemistry. B.

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.

Hannah R. Leverentz, D. Truhlar, Jiali Gao, 2013, Journal of chemical theory and computation.

Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A

Susan S. Taylor, Joseph M. Muretta, D. Blumenthal, 2020, eLife.

Dynamical and allosteric regulation of photoprotection in light harvesting complex II

Hao Li, Jiali Gao, G. Veglia, 2020, Science China Chemistry.

ATP-competitive inhibitors modulate the substrate binding cooperativity of a kinase by altering its conformational entropy

Susan S. Taylor, M. Vendruscolo, D. Bernlohr, 2022, Science advances.

Selection of mutant µplasmin for amyloid-β cleavage in vivo

Jiali Gao, Yingjie Wang, Fangmei Tan, 2020, Scientific Reports.

Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method.

Jiali Gao, Yingjie Wang, 2012, The Journal of chemical physics.

QM/MM through the 1990s: The First Twenty Years of Method Development and Applications.

Jiali Gao, Martin J Field, M. Field, 2014, Israel journal of chemistry.

Activation mechanism of Drosophila cryptochrome through an allosteric switch

Jiali Gao, G. Veglia, D. Zhong, 2021, Science Advances.

Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations

Jiali Gao, Yingjie Wang, Shaoyuan Zhou, 2021, JACS Au.

Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions

Jiali Gao, Jiali Gao, Yingjie Wang, 2020, Proceedings of the National Academy of Sciences.

Susan S. Taylor, Lalima G. Ahuja, Jonggul Kim, 2019, Nature Communications.

Cushing’s syndrome driver mutation disrupts protein kinase A allosteric network, altering both regulation and substrate specificity

Susan S. Taylor, D. Bernlohr, Jiali Gao, 2019, Science Advances.

Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma

Susan S. Taylor, S. Simon, Jiali Gao, 2018, Scientific Reports.

Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

Donald G. Truhlar, Jiali Gao, Pavel Rehak, 2014, Accounts of chemical research.

SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study

Jiali Gao, Yingjie Wang, Xudong Hou, 2021, Molecular Systems Design & Engineering.

Defective internal allosteric network imparts dysfunctional ATP/substrate-binding cooperativity in oncogenic chimera of protein kinase A

Susan S. Taylor, D. Blumenthal, S. Simon, 2021, Communications Biology.

Defective internal allosteric network imparts dysfunctional ATP/substrate-binding cooperativity in oncogenic chimera of protein kinase A

Susan S. Taylor, D. Blumenthal, S. Simon, 2021, Communications Biology.

Projected Hybrid Orbitals: A General QM/MM Method

Jiali Gao, Jiali Gao, Yingjie Wang, 2014, The journal of physical chemistry. B.

Sunitinib inhibits RNase L by destabilizing its active dimer conformation.

Jiali Gao, Zhihong Liu, D. Neculai, 2020, The Biochemical journal.

Probing Residue-Specific Water-Protein Interactions in Oriented Lipid Membranes via Solid-State NMR Spectroscopy.

G. Veglia, Yingjie Wang, T. Gopinath, 2016, The journal of physical chemistry. B.

Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma

Susan S. Taylor, S. Simon, Jiali Gao, 2018, Scientific Reports.

A Semiautomated Assignment Protocol for Methyl Group Side Chains in Large Proteins.

Jonggul Kim, G. Veglia, Yingjie Wang, 2016, Methods in enzymology.

The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A

D. Bernlohr, G. Veglia, C. Camilloni, 2023, bioRxiv.