Zobrazeno 1 - 10
of 411
pro vyhledávání: '"Frank H. Stillinger"'
An outstanding problem in statistical mechanics is the determination of whether prescribed functional forms of the pair correlation function g2( r) [or equivalently, structure factor S( k)] at some number density ρ can be achieved by many-body syste
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de4c9ed8f35fdaf930e476ebe8261ec6
http://arxiv.org/abs/2211.13781
http://arxiv.org/abs/2211.13781
Autor:
Nikolai D. Petsev, Arash Nikoubashman, Folarin Latinwo, Frank H. Stillinger, Pablo G. Debenedetti
Publikováno v:
The journal of physical chemistry. B. 126(39)
Chiral crystals and their constituent molecules play a prominent role in theories about the origin of biological homochirality and in drug discovery, design, and stability. Although the prediction and identification of stable chiral crystal structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb2962c7fd8a14af31dcaef13427873d
https://pubmed.ncbi.nlm.nih.gov/36162405
https://pubmed.ncbi.nlm.nih.gov/36162405
Publikováno v:
The Journal of Physical Chemistry B. 125:5346-5357
We investigate the effect of the cryopreservative α-α-trehalose on a model 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid membrane undergoing cooling from 350 to 250 K using all-atom (AA) and coarse-grained (CG) molecular dynamics simulat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0e118b0f2248e8eb9e22fcdc2be635d
https://doi.org/10.1021/acs.jpcb.1c02575
https://doi.org/10.1021/acs.jpcb.1c02575
Publikováno v:
The Journal of Physical Chemistry B. 125:771-779
Studying the DNA hybridization equilibrium via brute force molecular dynamics (MD) or commonly used advanced sampling approches is notoriously difficult at atomistic lengthscale. However, besides providing a more realistic modeling of this microscopi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::abe5fc97b91e06cfe3bed3e9362e9d63
https://doi.org/10.1021/acs.jpcb.0c09237
https://doi.org/10.1021/acs.jpcb.0c09237
Publikováno v:
The Journal of Physical Chemistry B. 124:5362-5369
Single-stranded DNA chains enable postsynthesis sorting of single-walled carbon nanotubes (CNTs) according to their diameter and helicity by wrapping helically around CNT surfaces. Both DNA chains and CNTs in these CNT-DNA conjugates are intrinsicall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb5311fa8eb1e73c7572b0aafa6fe30d
https://doi.org/10.1021/acs.jpcb.0c02816
https://doi.org/10.1021/acs.jpcb.0c02816
Dense, disordered packings of particles are useful models of low-temperature amorphous phases of matter, biological systems, granular media, and colloidal systems. The study of dense packings of nonspherical particles enables one to ascertain how rot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f5d614171c19d6998f7cb155497f4e5
http://arxiv.org/abs/2111.14954
http://arxiv.org/abs/2111.14954
Publikováno v:
The Journal of chemical physics. 155(8)
We describe a reformulation of the four-site molecular model for chiral phenomena introduced by Latinwo et al. ["Molecular model for chirality phenomena," J. Chem. Phys. 145, 154503 (2016)]. The reformulation includes an additional eight-body force t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7296872dd07f20932a81bde726ff0050
https://pubmed.ncbi.nlm.nih.gov/34470355
https://pubmed.ncbi.nlm.nih.gov/34470355
Publikováno v:
FEBS Letters. 594:104-113
We use all-atom modeling and advanced-sampling molecular dynamics simulations to investigate quantitatively the effect of peptide bond directionality on the equilibrium structures of four linear (two foldable, two disordered) and two cyclic peptides.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61a9adad425290ddbb46e1b3375e321c
https://doi.org/10.1002/1873-3468.13558
https://doi.org/10.1002/1873-3468.13558
Publikováno v:
Proceedings of the National Academy of Sciences. 115:13252-13257
Antifreeze proteins (AFPs) are a diverse class of proteins that depress the kinetically observable freezing point of water. AFPs have been of scientific interest for decades, but the lack of an accurate model for predicting AFP activity has hindered
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f489b75836b4c7a3a91c60ab04e2c5a
https://doi.org/10.1073/pnas.1814945115
https://doi.org/10.1073/pnas.1814945115
The study of hard-particle packings is of fundamental importance in physics, chemistry, cell biology, and discrete geometry. Much of the previous work on hard-particle packings concerns their densest possible arrangements. By contrast, we examine kin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3eb8748219cc2ec36351ee396f0bb66
http://arxiv.org/abs/2103.06290
http://arxiv.org/abs/2103.06290