Xiaoliang Pan
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Explore the profile of Xiaoliang Pan including associated specialties, affiliations and a list of published articles.
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Articles
33
Citations
216
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Recent Articles
1.
Ji X, Pei Z, Huynh K, Yang J, Pan X, Wang B, et al.
J Chem Phys
. 2025 Feb;
162(6).
PMID: 39927546
Among various types of chromophore-solvent interactions, the entanglement of chromophore and solvent orbitals, when significant, can cause the chromophore frontier orbitals to spread over to nearby solvent molecules, introducing partial...
2.
Arattu Thodika A, Pan X, Shao Y, Nam K
J Chem Theory Comput
. 2025 Jan;
21(2):817-832.
PMID: 39815393
Integrating machine learning potentials (MLPs) with quantum mechanical/molecular mechanical (QM/MM) free energy simulations has emerged as a powerful approach for studying enzymatic catalysis. However, its practical application has been hindered...
3.
Van R, Pan X, Rostami S, Liu J, Agarwal P, Brooks B, et al.
Biochemistry
. 2024 Dec;
64(1):289-299.
PMID: 39680038
The target DNA (tDNA) cleavage catalyzed by the CRISPR Cas9 enzyme is a critical step in the Cas9-based genome editing technologies. Previously, the tDNA cleavage from an active SpyCas9 enzyme...
4.
Haggag A, Butcher L, Pagnussat S, Davies G, Lundqvist S, Wang W, et al.
Diabetes Obes Metab
. 2024 Nov;
27(2):551-562.
PMID: 39495140
Aims: GLP-1 receptor agonists (GLP-1 RAs) are proven therapies for type 2 diabetes mellitus (T2DM) and overweight or obesity. We performed non-clinical and first-in-human (FIH) evaluation of ECC5004/AZD5004, an oral...
5.
Pan X, Snyder R, Wang J, Lander C, Wickizer C, Van R, et al.
J Comput Chem
. 2023 Dec;
45(10):638-647.
PMID: 38082539
In the last several years, there has been a surge in the development of machine learning potential (MLP) models for describing molecular systems. We are interested in a particular area...
6.
Pan X, Van R, Pu J, Nam K, Mao Y, Shao Y
J Chem Theory Comput
. 2023 Nov;
19(22):8234-8244.
PMID: 37943896
In enzyme mechanistic studies and mutant design, it is highly desirable to know the individual residue contributions to the reaction free energy and barrier. In this work, we show that...
7.
Zhang Q, Wang M, Deng X, Zhao D, Zhao F, Xiao J, et al.
Acta Cir Bras
. 2023 Oct;
38:e384623.
PMID: 37878984
Purpose: To investigate the Shikonin (SHI) induce autophagy of hypertrophic scar-derived fibroblasts (HSFs) and the mechanism of which in repairing hypertrophic scar. Methods: This study showed that SHI induced autophagy...
8.
Lander C, Satalkar V, Yang J, Pan X, Pei Z, Chatterji A, et al.
Mol Phys
. 2023 Aug;
121(9-10).
PMID: 37638114
We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure...
9.
Snyder R, Kim B, Pan X, Shao Y, Pu J
J Chem Phys
. 2023 Aug;
159(5).
PMID: 37530109
Free energy simulations that employ combined quantum mechanical and molecular mechanical (QM/MM) potentials at ab initio QM (AI) levels are computationally highly demanding. Here, we present a machine-learning-facilitated approach for...
10.
Wang J, Xue Y, Li P, Pan X, Wang M, Shao Y, et al.
J Phys Chem Lett
. 2023 May;
14(20):4866-4875.
PMID: 37196031
In silico investigations of enzymatic reactions and chemical reactions in condensed phases often suffer from formidable computational costs due to a large number of degrees of freedom and enormous important...