Wensheng Cai - researchr alias

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Viewing Publication 1 - 27 from 27

2024

a of C-H AcidsHongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao. jcisd, 64(7):2383-2392, 2024. [doi]

Interpretable Perturbator for Variable Selection in near-Infrared Spectral AnalysisChaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao. jcisd, 64(7):2508-2514, 2024. [doi]

2023

Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic SamplingHaohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai. jcisd, 63(8):2512-2519, April 2023. [doi]

Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy CalculationsHuaxin Zhou, Haohao Fu, Xueguang Shao, Wensheng Cai. jcisd, 63(24):7837-7846, December 2023. [doi]

2022

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy CalculationHaochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot. jcisd, 62(1):1-8, 2022. [doi]

Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to ItShaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai. jcisd, 62(21):5165-5174, 2022. [doi]

Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate CalibrationChaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao. jcisd, 62(16):3695-3703, 2022. [doi]

Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent EffectsHan Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai. jcisd, 62(16):3863-3873, 2022. [doi]

Binding Models of Aβ42 Peptide with Membranes Explored by Molecular SimulationsKe Wang, Xueguang Shao, Wensheng Cai. jcisd, 62(24):6482-6493, 2022. [doi]

2021

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy CalculationsHaohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot. jcisd, 61(5):2116-2123, 2021. [doi]

2020

2019

Changes in Microenvironment Modulate the B- to A-DNA TransitionHong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai. jcisd, 59(5):2324-2330, 2019. [doi]

2018

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics EnginesHaochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai. jcisd, 58(7):1315-1318, 2018. [doi]

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy CalculationsHaohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot. jcisd, 58(3):556-560, 2018. [doi]

2013

Selecting significant genes by randomization test for cancer classification using gene expression dataZhiyi Mao, Wensheng Cai, Xueguang Shao. jbi, 46(4):594-601, 2013. [doi]

2011

Impact of different potentials on the structures and energies of clustersZhinan Ma, Wensheng Cai, Xueguang Shao. jcc, 32(14):3075-3080, 2011. [doi]

2009

Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithmXia Wu, Wensheng Cai, Xueguang Shao. jcc, 30(13):1992-2000, 2009. [doi]

2008

A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clustersXueguang Shao, Xiaoli Yang, Wensheng Cai. jcc, 29(11):1772-1779, 2008. [doi]

2007

Consensus analysis of multiple classifiers using non-repetitive variables: Diagnostic application to microarray gene expression dataZhenqiang Su, Huixiao Hong, Roger Perkins, Xueguang Shao, Wensheng Cai, Weida Tong. CANDC, 31(1):48-56, 2007. [doi]

A dynamic lattice searching method with constructed core for optimization of large lennard-jones clustersXiaoli Yang, Wensheng Cai, Xueguang Shao. jcc, 28(8):1427-1433, 2007. [doi]

2004

A dynamic lattice searching method for fast optimization of Lennard-Jones clustersXueguang Shao, Longjiu Cheng, Wensheng Cai. jcc, 25(14):1693-1698, 2004. [doi]

Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to ::::N:::: = 330Xueguang Shao, Haiyan Jiang, Wensheng Cai. jcisd, 44(1):193-199, 2004. [doi]

2002

Global Optimization of Lennard-Jones Clusters by a Parallel Fast Annealing Evolutionary AlgorithmWensheng Cai, Haiyan Jiang, Xueguang Shao. jcisd, 42(5):1099-1103, 2002. [doi]

A fast annealing evolutionary algorithm for global optimizationWensheng Cai, Xueguang Shao. jcc, 23(4):427-435, 2002. [doi]

1998

New approach for representation of molecular surfaceWensheng Cai, Maosen Zhang, Bernard Maigret. jcc, 19(16):1805-1815, 1998. [doi]

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