Zobrazeno 1 - 10
of 16 312
pro vyhledávání: '"METADYNAMICS"'
Autor:
Silva, Tomas F. D., Bussi, Giovanni
RNA molecules exhibit various biological functions intrinsically dependent on their diverse ecosystem of highly flexible structures. This flexibility arises from complex hydrogen-bonding networks defined by canonical and non-canonical base pairs that
Externí odkaz:
http://arxiv.org/abs/2410.16064
Autor:
Vats, Shray1 (AUTHOR), Bobrovs, Raitis2 (AUTHOR), Söderhjelm, Pär3 (AUTHOR), Bhakat, Soumendranath4 (AUTHOR) sbhakat@allotec.bio
Publikováno v:
PLoS ONE. 8/27/2024, Vol. 19 Issue 8, p1-29. 29p.
Autor:
Phillips, Dominic, Cipcigan, Flaviu
Generative Flow Networks (GFlowNets) are a class of generative models that sample objects in proportion to a specified reward function through a learned policy. They can be trained either on-policy or off-policy, needing a balance between exploration
Externí odkaz:
http://arxiv.org/abs/2408.15905
Autor:
Mendez, Emilio, Semino, Rocio
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that includes ZIF-4 an
Externí odkaz:
http://arxiv.org/abs/2407.13354
Autor:
Hamsayegan, Somayeh1 (AUTHOR), Raissi, Heidar1 (AUTHOR) hraeisi@birjand.ac.ir, Ghahari, Afsaneh1 (AUTHOR)
Publikováno v:
Scientific Reports. 8/8/2024, Vol. 14 Issue 1, p1-16. 16p.
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-16 (2024)
Abstract The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids (FLA), and Goitrin (GOI) onto the novel gallium–metal organic framework (MOF) and functionalized MOF with oxalamide group (MOF-OX) is evaluated by utilizing
Externí odkaz:
https://doaj.org/article/834698a80df149858e4da2174389dc9f
Akademický článek
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Infrequent Metadynamics is a popular method to obtain the rate of long timescale processes from accelerated simulations. The inference procedure is based on rescaling the first-passage times of Metadynamics trajectories using a bias-dependent acceler
Externí odkaz:
http://arxiv.org/abs/2401.14237
Akademický článek
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Autor:
Chen, Haiyi1,2,3 (AUTHOR), Zhou, Yuxin1 (AUTHOR), Wang, Xinyue1 (AUTHOR), Chai, Xin1,3 (AUTHOR), Wang, Zhe1 (AUTHOR), Wang, Ercheng4 (AUTHOR), Xu, Lei5 (AUTHOR), Hou, Tingjun1 (AUTHOR) tingjunhou@zju.edu.cn, Li, Dan1 (AUTHOR) lidancps@zju.edu.cn, Duan, Mojie2,6 (AUTHOR) mjduan@wipm.ac.cn
Publikováno v:
Advanced Science. 5/22/2024, Vol. 11 Issue 19, p1-14. 14p.