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Xujian Wang

university of pittsburgh

H指数:4

被引数:56

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Coordinated cofactor and peroxide self-circulation enables sustainable synthesis of α, w-dicarboxylic acids

协同辅因子和过氧化物自循环实现α,ω-二羧酸的可持续合成

Chemical Engineering Journal

IF13.2

2026-06-010

PRE

Multiscale machine learning molecular mechanics for mechanism and stereoselectivity of Diels-Alderase catalysis

多尺度机器学习分子力学方法研究Diels-Alderase催化作用机理和立体选择性

Nature Communications

IF15.7

2026-05-130

OAAI

Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction

高精度终点自由能方法的发展与测试。4. 扩展溶剂能力和logBB预测

The Journal of Physical Chemistry B

IF2.9

2026-05-050

OA

Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials

通过混合机器学习和分子力学势驱动的多尺度模拟进行精确的自由能计算

Journal of Chemical Theory and Computation

IF5.5

2025-07-040

OA

TinkerModeller: An Efficient Tool for Building Biological Systems in Tinker Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-02-250

OAAI

Mechanism of Mutation-Induced Effects on the Catalytic Function of TEV Protease: A Molecular Dynamics Study

IF4.6

2024-02-293

OAAI

Design and synthesis of novel cyclopeptide p53-MDM2 inhibitors with isoindolinone as antitumor agent

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2023-03-013

PRE

ARCADE: Automated and Interpretable Design of Complex Catalysts

ARCADE：复杂催化剂的自动化与可解释设计

IF13.1

0

PRE