Jiali Gao

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 46

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

eLife

npj computational materials

Purdue University (PHD)

This page only lists publications with an associated author ORCID identifier.

Education History

Purdue University

United States

PHD

Publications

Cristina Olivieri, Yingjie Wang, Caitlin Walker, Manu Veliparambil Subrahmanian, Kim N Ha, David Bernlohr, Jiali Gao, Carlo Camilloni, Christopher M Dobson, Susan S Taylor, Gianluigi Veglia
The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A. eLife 12 (2024)
Cristina Olivieri, Yingjie Wang, Caitlin Walker, Manu Veliparambil Subrahmanian, Kim N Ha, David Bernlohr, Jiali Gao, Carlo Camilloni, Christopher M Dobson, Susan S Taylor, Gianluigi Veglia
The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A. eLife 12 (2024)
Cristina Olivieri, Yingjie Wang, Caitlin Walker, Manu Veliparambil Subrahmanian, Kim N Ha, David Bernlohr, Jiali Gao, Carlo Camilloni, Christopher M Dobson, Susan S Taylor, Gianluigi Veglia
The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A. eLife 12 (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Cristina Olivieri, Yingjie Wang, Caitlin Walker, Manu Veliparambil Subrahmanian, Kim N Ha, David Bernlohr, Jiali Gao, Carlo Camilloni, Christopher M Dobson, Susan S Taylor, Gianluigi Veglia
The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A. eLife 12 (2024)
Weitong Yao, Yujun Li, Danting Ma, Xudong Hou, Haimin Wang, Xiaojuan Tang, Dechun Cheng, He Zhang, Chengzhi Du, Hong Pan, Chao Li, Hua Lin, Mengsi Sun, Qiang Ding, Yingjie Wang, Jiali Gao, Guocai Zhong
Evolution of SARS-CoV-2 Spikes shapes their binding affinities to animal ACE2 orthologs. Microbiology spectrum (2023)
Ruoqi Zhao, Christian Hettich, Jun Zhang, Meiyi Liu, Jiali Gao
Excimer Energies. The journal of physical chemistry letters (2023)
Jun Zhang, Zhen Tang, Xiaoyong Zhang, Hong Zhu, Ruoqi Zhao, Yangyi Lu, Jiali Gao
Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States. Journal of chemical theory and computation (2023)
Hong Zhu, Ruoqi Zhao, Yangyi Lu, Meiyi Liu, Jun Zhang, Jiali Gao
Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory. The journal of physical chemistry. A (2023)
Christian P Hettich, Xiaoyong Zhang, David Kemper, Ruoqi Zhao, Shaoyuan Zhou, Yangyi Lu, Jiali Gao, Jun Zhang, Meiyi Liu
Multistate Energy Decomposition Analysis of Molecular Excited States. JACS Au 3 (7) (2023)
Meixia Ruan, Hao Li, Ying Zhang, Ruoqi Zhao, Jun Zhang, Yingjie Wang, Jiali Gao, Zhuan Wang, Yumei Wang, Dapeng Sun, Wei Ding, Yu-Xiang Weng
Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation. Nature plants (2023)
Jiali Gao, Peter J Rossky
The Age of Direct Chemical Dynamics. Accounts of chemical research 55 (4) (2022)
Yangyi Lu, Ruoqi Zhao, Jun Zhang, Meiyi Liu, Jiali Gao
Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory. Journal of chemical theory and computation 18 (11) (2022)
Xiankun Li, Zheyun Liu, Haisheng Ren, Mainak Kundu, Frank W Zhong, Lijuan Wang, Jiali Gao, Dongping Zhong
Dynamics and mechanism of dimer dissociation of photoreceptor UVR8. Nature communications 13 (1) (2022)
Xin Chen, Meiyi Liu, Jiali Gao
CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive Systems. Journal of chemical theory and computation 18 (3) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Yangyi Lu, Jiali Gao
Fundamental Variable and Density Representation in Multistate DFT for Excited States. Journal of chemical theory and computation (2022)
Yangyi Lu, Jiali Gao
Multistate Density Functional Theory of Excited States. The journal of physical chemistry letters 13 (33) (2022)
Jingting Han, Ruoqi Zhao, Yujie Guo, Ze-Xing Qu, Jiali Gao
Minimal Active Space for Diradicals Using Multistate Density Functional Theory. Molecules (Basel, Switzerland) 27 (11) (2022)
Lin Ji, Yue Li, Jie Wang, An Ning, Naixin Zhang, Shengyao Liang, Jiyun He, Tianyu Zhang, Ze-Xing Qu, Jiali Gao
Community Reaction Network Reduction for Constructing a Coarse-Grained Representation of Combustion Reaction Mechanisms. Journal of chemical information and modeling 62 (10) (2022)
Yang Cong, Yu Zhai, Jitai Yang, Adam Grofe, Jiali Gao, Hui Li
Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra. Physical chemistry chemical physics : PCCP 24 (2) (2022)
Yingjie Wang, Gianluigi Veglia, Dongping Zhong, Jiali Gao
Activation mechanism of Drosophila cryptochrome through an allosteric switch. Science advances 7 (25) (2021)
Jingting Han, Adam Grofe, Jiali Gao
Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes. Inorganic chemistry 60 (18) (2021)
Shaoyuan Zhou, Yingjie Wang, Jiali Gao
Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. JACS Au 1 (2) (2021)
Ruoqi Zhao, Christian P Hettich, Xin Chen, Jiali Gao
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj computational materials 7 (1) (2021)
Ruoqi Zhao, Christian P Hettich, Xin Chen, Jiali Gao
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj computational materials 7 (1) (2021)
Ruoqi Zhao, Christian P Hettich, Xin Chen, Jiali Gao
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj computational materials 7 (1) (2021)
Ruoqi Zhao, Adam Grofe, Zikuan Wang, Peng Bao, Xin Chen, Wenjian Liu, Jiali Gao
Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. The journal of physical chemistry letters 12 (31) (2021)
Carlos A Ramirez-Mondragon, Megin E Nguyen, Jozafina Milicaj, Bakar A Hassan, Frank J Tucci, Ramaiah Muthyala, Jiali Gao, Erika A Taylor, Yuk Yin Sham
Conserved Conformational Hierarchy across Functionally Divergent Glycosyltransferases of the GT-B Structural Superfamily as Determined from Microsecond Molecular Dynamics. International journal of molecular sciences 22 (9) (2021)
Adam Grofe, Ruoqi Zhao, Andrew Wildman, Torin F Stetina, Xiaosong Li, Peng Bao, Jiali Gao
Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. Journal of chemical theory and computation 17 (1) (2020)
Yingjie Wang, Meiyi Liu, Jiali Gao
Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions. Proceedings of the National Academy of Sciences of the United States of America 117 (25) (2020)
Shaoyuan Zhou, Bach T Nguyen, John P Richard, Ronald Kluger, Jiali Gao
Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water. Journal of the American Chemical Society 143 (1) (2020)
Xin Chen, Jiali Gao
Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions. The journal of physical chemistry letters 11 (10) (2020)
Hao Wang, Nathan Huang, Tyler Dangerfield, Kenneth A Johnson, Jiali Gao, Ron Elber
Exploring the Reaction Mechanism of HIV Reverse Transcriptase with a Nucleotide Substrate. The journal of physical chemistry. B 124 (21) (2020)
Xiankun Li, Haisheng Ren, Mainak Kundu, Zheyun Liu, Frank W Zhong, Lijuan Wang, Jiali Gao, Dongping Zhong
A leap in quantum efficiency through light harvesting in photoreceptor UVR8. Nature communications 11 (1) (2020)
Xiankun Li, Zheyun Liu, Haisheng Ren, Mainak Kundu, Lijuan Wang, Jiali Gao, Dongping Zhong
Dynamics and mechanism of light harvesting in UV photoreceptor UVR8. Chemical science 11 (46) (2020)
Peng Bao, Christian P Hettich, Qiang Shi, Jiali Gao
Block-Localized Excitation for Excimer Complex and Diabatic Coupling. Journal of chemical theory and computation 17 (1) (2020)
Ze-Xing Qu, Yingjin Ma, Jiali Gao
Correction to Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations. Journal of chemical theory and computation 16 (9) (2020)
Caitlin Walker, Yingjie Wang, Cristina Olivieri, Adak Karamafrooz, Jordan Casby, Kerstin Bathon, Davide Calebiro, Jiali Gao, David A Bernlohr, Susan S Taylor, Gianluigi Veglia
Cushing's syndrome driver mutation disrupts protein kinase A allosteric network, altering both regulation and substrate specificity. Science advances 5 (8) (2019)
Courtney M Olson, Adam Grofe, Christopher J Huber, Ivan C Spector, Jiali Gao, Aaron M Massari
Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes. The Journal of chemical physics 147 (12) (2018)
Meiyi Liu, Xin Chen, Adam Grofe, Jiali Gao
Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition. The journal of physical chemistry letters 9 (20) (2018)
Adam Grofe, Xin Chen, Wenjian Liu, Jiali Gao
Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory. The journal of physical chemistry letters 8 (19) (2017)
Adam Grofe, Zexing Qu, Donald G Truhlar, Hui Li, Jiali Gao
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. Journal of chemical theory and computation 13 (3) (2017)
Joy M Cote, Carlos A Ramirez-Mondragon, Zarek S Siegel, Daniel J Czyzyk, Jiali Gao, Yuk Y Sham, Ishita Mukerji, Erika A Taylor
The Stories Tryptophans Tell: Exploring Protein Dynamics of Heptosyltransferase I from Escherichia coli. Biochemistry 56 (6) (2017)
Jiali Gao, Adam Grofe, Haisheng Ren, Peng Bao
Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. The journal of physical chemistry letters 7 (24) (2016)
Rui-Jie Xue, Adam Grofe, He Yin, Zexing Qu, Jiali Gao, Hui Li
Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules. Journal of chemical theory and computation 13 (1) (2016)

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Publication Activity (10 Years)

Top Topics

Top Venues

Jiali Gao