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Yi Isaac Yang, Ph.D. - Publications

Affiliations: 
2006-2010 School of Materials Science and Engineering Shandong University, Jinan Shi, Shandong Sheng, China 
 2010-2015 College of Chemistry and Molecular Engineering Peking University, Beijing, Beijing Shi, China 
 2016-2019 Department of Chemistry and Applied Biosciences Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland 
 2019- Institute of Systems Biology Shenzhen Bay Laboratory 
Area:
Theoretical Chemistry
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23 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Zhang J, Liu S, Chen M, Chu H, Wang M, Wang Z, Yu J, Ni N, Yu F, Chen D, Yang YI, Xue B, Yang L, Liu Y, Gao YQ. Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction. Journal of Chemical Theory and Computation. PMID 37947474 DOI: 10.1021/acs.jctc.3c00528  0.41
2023 Zhang J, Chen D, Xia Y, Huang YP, Lin X, Han X, Ni N, Wang Z, Yu F, Yang L, Yang YI, Gao YQ. Artificial Intelligence Enhanced Molecular Simulations. Journal of Chemical Theory and Computation. PMID 37358079 DOI: 10.1021/acs.jctc.3c00214  0.48
2022 Lei YK, Zhang Z, Han X, Yang YI, Zhang J, Gao YQ. Locating Transition Zone in Phase Space. Journal of Chemical Theory and Computation. PMID 36135927 DOI: 10.1021/acs.jctc.2c00385  0.467
2022 Li M, Zhang J, Niu H, Lei YK, Han X, Yang L, Ye Z, Yang YI, Gao YQ. Phase Transition between Crystalline Variants of Ordinary Ice. The Journal of Physical Chemistry Letters. 13: 8601-8606. PMID 36073968 DOI: 10.1021/acs.jpclett.2c02176  0.703
2022 Han X, Zhang J, Yang YI, Zhang Z, Yang L, Gao YQ. Enhanced Sampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular Diels-Alder Reaction. Journal of Chemical Theory and Computation. PMID 35666128 DOI: 10.1021/acs.jctc.2c00233  0.579
2021 Zhang J, Lei YK, Zhang Z, Han X, Li M, Yang L, Yang YI, Gao YQ. Deep reinforcement learning of transition states. Physical Chemistry Chemical Physics : Pccp. PMID 33729229 DOI: 10.1039/d0cp06184k  0.542
2020 Zhang J, Lei YK, Yang YI, Gao YQ. Deep learning for variational multiscale molecular modeling. The Journal of Chemical Physics. 153: 174115. PMID 33167648 DOI: 10.1063/5.0026836  0.555
2020 Zhang J, Lei YK, Zhang Z, Chang J, Li M, Han X, Yang L, Yang YI, Gao YQ. A Perspective on Deep Learning for Molecular Modeling and Simulations. The Journal of Physical Chemistry. A. PMID 32786668 DOI: 10.1021/acs.jpca.0c04473  0.517
2020 Zhang J, Lei YK, Zhang Z, Chang J, Li M, Han X, Yang L, Yang YI, Gao YQ. A Perspective on Deep Learning for Molecular Modeling and Simulations. The Journal of Physical Chemistry. B. PMID 32663004 DOI: 10.1021/acs.jpcb.0c04473  0.517
2019 Zhang J, Yang YI, Noé F. Targeted Adversarial Learning Optimized Sampling. The Journal of Physical Chemistry Letters. PMID 31522495 DOI: 10.1021/Acs.Jpclett.9B02173  0.386
2019 Zhang J, Lei YK, Che X, Zhang Z, Yang YI, Gao YQ. Deep Representation Learning for Complex Free-Energy Landscapes. The Journal of Physical Chemistry Letters. 5571-5576. PMID 31476868 DOI: 10.1021/acs.jpclett.9b02012  0.493
2019 Yang YI, Shao Q, Zhang J, Yang L, Gao YQ. Enhanced sampling in molecular dynamics. The Journal of Chemical Physics. 151: 070902. PMID 31438687 DOI: 10.1063/1.5109531  0.639
2019 Niu H, Yang YI, Parrinello M. Temperature Dependence of Homogeneous Nucleation in Ice. Physical Review Letters. 122: 245501. PMID 31322390 DOI: 10.1103/Physrevlett.122.245501  0.696
2018 Yang YI, Niu H, Parrinello M. Combining Metadynamics and Integrated Tempering Sampling. The Journal of Physical Chemistry Letters. 6426-6430. PMID 30354148 DOI: 10.1021/Acs.Jpclett.8B03005  0.697
2018 Yang YI, Parrinello M. Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling. Journal of Chemical Theory and Computation. PMID 29715017 DOI: 10.1021/Acs.Jctc.8B00231  0.488
2017 Zhang J, Zhang Z, Yang YI, Liu S, Yang L, Gao YQ. Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories. Acs Central Science. 3: 407-414. PMID 28573202 DOI: 10.1021/acscentsci.7b00037  0.553
2016 Fu J, Yang YI, Zhang J, Chen Q, Shen X, Gao YQ. Structural Characteristics of Homogeneous Hydrophobic Ionic Liquid-HNO3-H2O Ternary System: Experimental Studies and Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 27196811 DOI: 10.1021/acs.jpcb.6b01214  0.536
2016 Yang YI, Zhang J, Che X, Yang L, Gao YQ. Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling. The Journal of Chemical Physics. 144: 094105. PMID 26957155 DOI: 10.1063/1.4943004  0.563
2015 Xie WJ, Yang YI, Gao YQ. Dual reorientation relaxation routes of water molecules in oxyanion's hydration shell: A molecular geometry perspective. The Journal of Chemical Physics. 143: 224504. PMID 26671387 DOI: 10.1063/1.4937361  0.516
2015 Zhang J, Yang YI, Yang L, Gao YQ. Dynamics and Kinetics Study of "In-Water" Chemical Reactions by Enhanced Sampling of Reactive Trajectories. The Journal of Physical Chemistry. B. PMID 26485567 DOI: 10.1021/acs.jpcb.5b08690  0.576
2015 Gu C, Zhang J, Yang YI, Chen X, Ge H, Sun Y, Su X, Yang L, Xie XS, Gao YQ. DNA Structural Correlation in Short and Long Ranges. The Journal of Physical Chemistry. B. PMID 26439165 DOI: 10.1021/Acs.Jpcb.5B06217  0.476
2015 Zhang J, Yang YI, Yang L, Gao YQ. Conformational Preadjustment in Aqueous Claisen Rearrangement Revealed by SITS-QM/MM MD Simulations. The Journal of Physical Chemistry. B. 119: 5518-30. PMID 25849201 DOI: 10.1021/jp511057f  0.567
2015 Yang YI, Gao YQ. Computer simulation studies of Aβ37-42 aggregation thermodynamics and kinetics in water and salt solution. The Journal of Physical Chemistry. B. 119: 662-70. PMID 24861904 DOI: 10.1021/jp502169b  0.499
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