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1.A new two-dimensional all-sp3carbon allotrope with an indirect band gap and superior carrier mobility
Yang, Xing, Xiao, Ru
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Yang, Xing, Xiao, Ruining, Yao, Xiaojun, Wang, Yuwei, Wen, Tao, Shen, Yulin, Liu, Huanxiang, Wang, Yongfu, Li, Ruiyun
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Physical Chemistry Chemical Physics[1463-9076],
Published 2021,
Volume 23,
Issue 4,
Pages 2906-2913
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WOS
SCOPUS
WOS核心合集引用: 7
2022影響因子:
3.3
发表年影響因子:
3.945
2.Exploring the thermodynamic, kinetic and inhibitory mechanisms of 5-iTU targeting mitotic kinase haspin by integrated molecular dynamics
Wang, QQ, Zhang, QG,
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Wang, QQ, Zhang, QG, Leung, ELH, Chen, YQ, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2021,
Volume 23,
Issue 34,
Pages 18404-18413
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WOS
SCOPUS
WOS核心合集引用: 2
2022影響因子:
3.3
发表年影響因子:
3.945
3.The binding mode of vilazodone in the human serotonin transporter elucidated by ligand docking and molecular dynamics simulations
Zhang, Y, Zheng, GX,
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Zhang, Y, Zheng, GX, Fu, TT, Hong, JJ, Li, FC, Yao, XJ, Xue, WW, Zhu, F
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2020,
Volume 22,
Issue 9,
Pages 5132-5144
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WOS
WOS核心合集引用: 30
2022影響因子:
3.3
发表年影響因子:
3.676
4.Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods
Wang, Z, Wang, XW, K
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Wang, Z, Wang, XW, Kang, Y, Zhong, HY, Shen, C, Yao, XJ, Cao, DS, Hou, TJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2020,
Volume 22,
Issue 10,
Pages 5487-5499
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WOS
SCOPUS
WOS核心合集引用: 7
2022影響因子:
3.3
发表年影響因子:
3.676
5.The misfolding mechanism of the key fragment R3 of tau protein: a combined molecular dynamics simulation and Markov state model study
Liu, HL, Zhong, HY,
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Liu, HL, Zhong, HY, Xu, ZR, Zhang, QQ, Shah, SJA, Liu, HX, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2020,
Volume 22,
Issue 19,
Pages 10968-10980
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WOS
SCOPUS
WOS核心合集引用: 15
2022影響因子:
3.3
发表年影響因子:
3.676
6.Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov state model
Zhang, Jintu, Bai, Q
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Zhang, Jintu, Bai, Qifeng, An, Xiaoli, Shang, Shuxia, Yao, Xiaojun, Pérez-Sánchez, Horacio
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Physical Chemistry Chemical Physics[1463-9076],
Published 2019,
Volume 21,
Issue 16,
Pages 8470-8481
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 14
2022影響因子:
3.3
发表年影響因子:
3.430
7.Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4
Zhong, HY, Wang, Z,
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Zhong, HY, Wang, Z, Wang, XW, Liu, H, Li, D, Liu, HX, Yao, XJ, Hou, TJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2019,
Volume 21,
Issue 45,
Pages 25276-25289
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 16
2022影響因子:
3.3
发表年影響因子:
3.430
8.Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder
Xue, WW, Wang, PP, T
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Xue, WW, Wang, PP, Tu, G, Yang, FY, Zheng, GX, Li, XF, Li, XX, Chen, YZ, Yao, XJ, Zhu, F
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2018,
Volume 20,
Issue 9,
Pages 6606-6616
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 118
2022影響因子:
3.3
发表年影響因子:
3.567
9.Prediction of the binding mode and resistance profile for a dual-target pyrrolyl diketo acid scaffold against HIV-1 integrase and reverse-transcriptase-associated ribonuclease H
Yang, FY, Zheng, GX,
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Yang, FY, Zheng, GX, Fu, TT, Li, XF, Tu, G, Li, YH, Yao, XJ, Xue, WW, Zhu, F
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2018,
Volume 20,
Issue 37,
Pages 23873-23884
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 27
2022影響因子:
3.3
发表年影響因子:
3.567
10.Computational characterization of the selective inhibition of human norepinephrine and serotonin transporters by an escitalopram scaffold
Zheng, Guoxun, Yang,
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Zheng, Guoxun, Yang, Fengyuan, Fu, Tingting, Tu, Gao, Zhu, Feng, Xue, Weiwei, Chen, Yuzong, Yao, Xiaojun
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Physical Chemistry Chemical Physics[1463-9076],
Published 2018,
Volume 20,
Issue 46,
Pages 29513-29527
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 33
2022影響因子:
3.3
发表年影響因子:
3.567
11.The folding mechanism and key metastable state identification of the PrP127-147 monomer studied by molecular dynamics simulations and Markov state model analysis
Zhou, SY, Wang, QQ,
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Zhou, SY, Wang, QQ, Wang, YW, Yao, XJ, Han, W, Liu, HX
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2017,
Volume 19,
Issue 18,
Pages 11249-11259
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WOS
SCOPUS
WOS核心合集引用: 14
2022影響因子:
3.3
发表年影響因子:
3.906
12.Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder
Zheng, GX, Xue, WW,
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Zheng, GX, Xue, WW, Yang, FY, Zhang, Y, Chen, YZ, Yao, XJ, Zhu, F
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2017,
Volume 19,
Issue 42,
Pages 28885-28896
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WOS
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WOS核心合集引用: 36
2022影響因子:
3.3
发表年影響因子:
3.906
13.Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures
Zan, WY, Geng, W, Li
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Zan, WY, Geng, W, Liu, HX, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2016,
Volume 18,
Issue 4,
Pages 3159-3164
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WOS
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WOS核心合集引用: 40
2022影響因子:
3.3
发表年影響因子:
4.123
14.Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study
Xue, WW, Wang, PP, L
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Xue, WW, Wang, PP, Li, B, Li, YH, Xu, XF, Yang, FY, Yao, XJ, Chen, YZ, Xu, F, Zhu, F
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2016,
Volume 18,
Issue 4,
Pages 3260-3271
收錄情况:
WOS
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WOS核心合集引用: 55
2022影響因子:
3.3
发表年影響因子:
4.123
15.Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations
Niu, YZ, Li, SY, Pan
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Niu, YZ, Li, SY, Pan, DB, Liu, HX, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2016,
Volume 18,
Issue 7,
Pages 5622-5629
收錄情况:
WOS
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WOS核心合集引用: 32
2022影響因子:
3.3
发表年影響因子:
4.123
16.Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power
Wang, Z, Sun, HY, Ya
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Wang, Z, Sun, HY, Yao, XJ, Li, D, Xu, L, Li, YY, Tian, S, Hou, TJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2016,
Volume 18,
Issue 18,
Pages 12964-12975
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 533
2022影響因子:
3.3
发表年影響因子:
4.123
17.Computational insights into the inhibition and destabilization of morin on the oligomer of full-length human islet amyloid polypeptide
Wang, QQ, Zhou, SY,
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Wang, QQ, Zhou, SY, Wei, W, Yao, XJ, Liu, HX, Hu, ZD
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2015,
Volume 17,
Issue 43,
Pages 29103-29112
收錄情况:
WOS
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WOS核心合集引用: 20
2022影響因子:
3.3
发表年影響因子:
4.449
18.Effects of the electric field on the properties of ZnO-graphene composites: a density functional theory study
Geng, W, Zhao, XF, Z
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Geng, W, Zhao, XF, Zan, WY, Liu, HX, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2014,
Volume 16,
Issue 8,
Pages 3542-3548
收錄情况:
WOS
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WOS核心合集引用: 25
2022影響因子:
3.3
发表年影響因子:
4.493
19.Ligand induced change of beta(2) adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis
Bai, QF, Perez-Sanch
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Bai, QF, Perez-Sanchez, H, Zhang, Y, Shao, YH, Shi, DF, Liu, HX, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2014,
Volume 16,
Issue 30,
Pages 15874-15885
收錄情况:
WOS
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WOS核心合集引用: 35
2022影響因子:
3.3
发表年影響因子:
4.493
20.Computational study on the interaction between CCR5 and HIV-1 entry inhibitor maraviroc: insight from accelerated molecular dynamics simulation and free energy calculation
Bai, QF, Zhang, Y, L
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Bai, QF, Zhang, Y, Li, XM, Chen, WB, Liu, HX, Yao, XJ
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],
Published 2014,
Volume 16,
Issue 44,
Pages 24332-24338
收錄情况:
WOS
SCOPUS
WOS核心合集引用: 22
2022影響因子:
3.3
发表年影響因子:
4.493