FREE-ENERGY

作品数：13被引量：6H指数：1
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相关领域：理学更多>>
相关作者：朱文瀚更多>>
相关机构：上海交通大学更多>>
相关期刊：《Acta Pharmacologica Sinica》《Chinese journal of nuclear physics》《Communications in Theoretical Physics》《Computational Molecular Bioscience》更多>>
相关基金：国家自然科学基金国家教育部博士点基金更多>>
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Design of artificial biomimetic channels with Na^(+)permeation rate and selectivity potentially outperforming the natural sodium channel被引量：1
《Nano Research》2024年第9期8638-8646,共9页Zhi Zhu Yan Zhao Chao Chang Shaojian Yan Tingyu Sun Shiyu Gu Yangmei Li Dengsong Zhang Chunlei Wang Xiao Cheng Zeng 
supported by the National Natural Science Foundation of China(Nos.12374214,12022508,12074394,T2241002,12204547,and 12225511);National Key Research and Development Program of China(No.2021YFA1200404);National Defense Technology Innovation Special Zone and sponsored by Shanghai Rising-Star Program(No.23QA1404200);support by Hong Kong Global STEM Professorship Scheme and and a GRF grant(11204123)from the Research Grants Council of Hong Kong.
Artificial ion channels that enable high-efficiency ion transport have important implications in nanofluidics and biomedical applications such as drug delivery.Herein,we show a simulation-based chemical design of a bi...
关键词：sodium channels anchoring carboxylate functional groups molecular dynamics simulations low free-energy barrier for ion passage thermal kinetic energy 
Bayesian brain computing and the free-energy principle: an interview with Karl Friston
《National Science Review》2024年第5期80-82,共3页Wenlian Lu 
The free-energy principle entails theBayesian brain hypothesis that can be implemented bymany schemes considered in this field.The combination of multimodal brain imaging and free-energy minimization has shown promise...
关键词：free INTERVIEW DIRECTOR 
Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores
《Chinese Physics B》2022年第5期501-512,共12页Yanshuang Kang Haijun Wang Zongli Sun 
Project supported by the National Natural Science Foundation of China(Grant No.21503077);the Fundamental Research Fund for the Central Universities of China(Grant No.2020MS147);the Science and Technology Project of Hebei Education Department,China(Grant No.QN2018119)。
Based on the free-energy average method,an area-weighted effective potential is derived for rectangular corrugated nano-pore.With the obtained potential,classical density functional theory is employed to investigate t...
关键词：free-energy average rectangular corrugated pore density functional 
Thermodynamic Insights of Base Flipping in TNA Duplex: Force Fields, Salt Concentrations, and Free-Energy Simulation Methods
《CCS Chemistry》2021年第2期1026-1039,共14页Zhaoxi Sun John Z.H.Zhang 
supported financially by the National Key R&D Program of China(grant no.2016YFA0501700);National Natural Science Foundation of China(grant nos.21433004,31700646,and 21933010),and NYU Global Seed Grant.
Threofuranosyl nucleic acid(TNA)is an analogue of DNA with a shift in the internucleotide linkages from the wild-type 5’-to-3’direction to 3’-to-2.’This alteration leads to higher chemical stability,less reactive ...
关键词：free-energy simulation base flipping TNA AMBER force fields salt concentration 
Biophysical Mechanism of the SAHA Inhibition of Zn^（2+）-Histone Deacetylase-Like Protein(FB188 HDAH)Assessed via Crystal Structure Analysis
《Computational Molecular Bioscience》2018年第2期91-114,共24页Cynthia Raquel Trejo-Munoz Ricardo Vázquez-Ramírez Luis Mendoza Carlos Kubli-Garfias 
The zinc-containing enzyme HDAC-like amidohydrolase (FB188 HDAH), identified in the Bordetella alcaligenes bacteria, is similar to enzymes that participate in epigenetic mechanisms such as histone modifications. The X...
关键词：SAHA DEACETYLASE FB188 HDAH FREE-ENERGY Crystal-Analysis 
Nonequilibrium thermodynamics and fluctuation relations for small systems被引量：2
《Chinese Physics B》2014年第7期30-40,共11页曹亮 柯谱 乔丽颜 郑志刚 
supported by the National Natural Science Foundation of China (Grant No. 11075016);the Foundation for Doctoral Training from the Ministry of Education of China (Grant No. 20100003110007)
In this review, we give a retrospect of the recent progress in nonequilibrium statistical mechanics and thermodynamics in small dynamical systems. For systems with only a few number of particles, fluctuations and nonl...
关键词：free-energy equality fluctuation theorem Markov process detailed balance 
Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT~ and ETA receptor antagonists被引量：1
《Acta Pharmacologica Sinica》2013年第12期1592-1606,共15页Khuraijam Dhanachandra SINGH Karthikeyan MUTHUSAMY 
Aim： Both endothelin ETA receptor antagonists and angiotensin AT1 receptor antagonists lower blood pressure in hypertensive patients. A dual AT1 and ETA receptor antagonist may be more efficacious antihypertensive dr...
关键词：IMIDAZOLE AT1 receptor ETA receptor quantum-polarized ligand docking （QPLD） MM/GBSA free-energy calculation 3D-QSAR molecular dynamics simulation antihypertensive drug 
Theoretical Prediction of Gibbs Free Energies of Formation for Crystallineα-MOOH andα-M_2O_3 Based on a Linear Free-Energy Relationship被引量：1
《Acta Geologica Sinica(English Edition)》2011年第3期656-660,共5页SUN Xiaoming 
supported by the NSFC(no 40473024 and 40343019);Project of the 11th and 10th Five-Year Research and Development of International Seabed(noDYXM-115-02-1-11,PY105-01-04-13 and DY 105-01-02-1);Project of Key Laboratory of Marginal Sea Geology,Guangzhou Institute of Geochemistry and South China Sea Institute of Oceanology,CAS(no MSGL08-01,MSGLCAS03-4);Specialized Research Fund for the Doctoral Program of Higher Education(no 20040558049);the Fundamental Research Funds for the Central Universities
In the present study,the modified Sverjensky-Molling equation,derived from a linear-free energy relationship,is used to predict the Gibbs free energies of formation of crystalline phases ofα-MOOH （with a goethite st...
关键词：α-MOOH α-M_2O_3 Gibbs free energy theoretical prediction 
Modification of free-energy density functional theory approach for prediction of high-pressure mixture adsorption被引量：1
《Chinese Science Bulletin》2008年第9期1358-1364,共7页LIU ShuYan YANG XiaoNing YANG Zhen 
Supported by the National Natural Science Foundation of China (Grant Nos. 20276028 and 20476044)
A modified non-local free energy density functional theory (NDFT) model, with the consideration of the nonadditivity term of solid-fluid and fluid-fluid interactions and finite pore wall thickness (≈2 layers), was de...
关键词：高压吸附作用 碳 裂缝 气孔 自由能密度 
Distribution of Equilibrium Free Energies in a Thermodynamic System with Broken Ergodicity
《Communications in Theoretical Physics》2008年第3期659-664,共6页ZHOU Hai-Jun LI Kang 
supported by National Natural Science Foundation of China under Grant No.10774150
At low temperatures the configurational phase space of a macroscopic complex system （e.g., a spin-glass） of N - 10^23 interacting particles may split into an exponential number Ωs - exp（const × N） of ergodic sub...
关键词：free-energy distribution SPIN-GLASS thermodynamic state cavity approach broken ergodicity 
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