中国科学院机构知识库网格系统: 检索

Metal-organic framework-based SERS chips enable in situ and sensitive detection of dissolved hydrogen sulfide in natural water: Towards a bring-back-chip mode for field analysis 期刊论文 OAI收割
JOURNAL OF HAZARDOUS MATERIALS, 2024, 卷号: 480, 页码: 10
作者: Si, Meiyu; Wang, Yunqing; Mei, Rongchao; Zhao, Xizhen; Yuan, Qi

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收藏 | 浏览/下载：6/0 | 提交时间：2024/12/06

Hydrogen sulfide Surface enhanced Raman scattering Metal-organic framework in situ sampling Environmental analysis

SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms 期刊论文 OAI收割
CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168
作者: Huang, Yu-Peng; Xia, Yijie; Yang, Lijiang; Wei, Jiachen; Yang, Yi Isaac

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收藏 | 浏览/下载：78/0 | 提交时间：2022/01/13

Molecular dynamics Molecular modeling Enhanced sampling Machine learning Computational chemistry

Electrostatic interactions determine entrance/release order of substrates in the catalytic cycle of adenylate kinase 期刊论文 OAI收割
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2019, 卷号: 87, 期号: 4, 页码: 337-347
作者: Ye, Chun; Ding, Chengtao; Ma, Rongsheng; Wang, Junfeng

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收藏 | 浏览/下载：21/0 | 提交时间：2020/07/14

conformational transition domain motion enhanced sampling molecular dynamics simulation protein dynamics

Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules 期刊论文 OAI收割
ACTA PHYSICO-CHIMICA SINICA, 2017, 卷号: 33, 页码: 1354-1365
作者: Chu Hui-Ying; Li Guo-Hui; Cao Liao-Ran; Zhang Chun-Yu; Zhang Ding-Lin

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收藏 | 浏览/下载：20/0 | 提交时间：2017/10/29

Molecular Dynamics Simulation Force Field Enhanced Sampling Enzyme Reaction

Smoothing potential energy surface of proteins by hybrid coarse grained approach 期刊论文 OAI收割
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 5, 页码: 50202
作者: Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.; Lu, YK; Zhou, X; OuYang, ZC

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收藏 | 浏览/下载：29/0 | 提交时间：2017/12/21

Coarse-grained Hybrid Force Field Enhanced Sampling Protein Folding

Understanding enzyme reactions using enhanced sampling techniques 期刊论文 OAI收割
MOLECULAR SIMULATION, 2016, 卷号: 42, 期号: 10, 页码: 846-854
作者: Cao, Liaoran; Cheng, Liwei; Tang, Tianbao; Liu, Jiahui; Zhang, Depeng

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收藏 | 浏览/下载：28/0 | 提交时间：2019/06/20

Enhanced Sampling Path Finding Enzyme Reactions Rare Events

Reweighted ensemble dynamics simulations: Theory, improvement, and application 期刊论文 OAI收割
CHINESE PHYSICS B, 2015, 卷号: 24, 期号: 6, 页码: 60202
作者: Gong, LC; Zhou, X; Ouyang, ZC

收藏 | 浏览/下载：29/0 | 提交时间：2016/11/21

ensemble dynamics simulations peptides enhanced sampling metastable states

Fast adaptive flat-histogram ensemble to enhance the sampling in large systems 期刊论文 OAI收割
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2015, 卷号: 58, 期号: 9, 页码: 590501
作者: Xu, S; Zhou, X; Jiang, Y; Wang, YT

收藏 | 浏览/下载：30/0 | 提交时间：2016/11/21

molecular dynamics simulations enhanced sampling density of states generalized canonical ensemble flat-histogram ensemble

Enhanced Sampling Method in Molecular Simulations 期刊论文 OAI收割
PROGRESS IN CHEMISTRY, 2012, 卷号: 24, 期号: 6, 页码: 1199-1213
作者: Yang Lijiang; Shao Qiang; Gao Yiqin

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收藏 | 浏览/下载：29/0 | 提交时间：2019/01/08

molecular simulation enhanced sampling integrated tempering sampling protein folding

Research on the affect of differential-images technique to the resolution of infrared spatial camera (EI CONFERENCE) 会议论文 OAI收割
3rd International Symposium on Advanced Optical Manufacturing and Testing Technologies: Optical Test and Measurement Technology and Equipment, July 8, 2007 - July 12, 2007, Chengdu, China
Jin G.; An Y.; Qi Y.; Hu F.

收藏 | 浏览/下载：15/0 | 提交时间：2013/03/25

The optical system of infrared spatial camera adopts bigger relative aperture and bigger pixel size on focal plane element. These make the system have bulky volume and low resolution. The potential of the optical systems can not be exerted adequately. So one method for improving resolution of infrared spatial camera based on multi-frame difference-images is introduced in the dissertation. The method uses more than one detectors to acquire several difference images and then reconstructs a new high-resolution image from these images through the relationship of pixel grey value. The technique of difference-images that uses more than two detectors is researched and it can improve the resolution 2.5 times in theory. The relationship of pixel grey value between low-resolution difference-images and high-resolution image is found by analyzing the energy of CCD sampling a general relationship between the enhanced times of the resolution of the detected figure with differential method and the least count of CCD that will be used to detect figure is given. Based on the research of theory the implementation process of utilizing difference-images technique to improve the resolution of the figure was simulated used Matlab software by taking a personality image as the object and the software can output the result as an image. The result gotten from the works we have finished proves that the technique is available in high-resolution image reconstruction. The resolution of infrared spatial camera can be improved evidently when holding the size of optical structure or using big size detector by applying for difference image technique. So the technique has a high value in optical remote fields.