Dynamic Metallosupramolecular Cages Containing 12 Adaptable Pockets for High-Order Guest Binding Beyond Biomimicry

YH Huang, YL Lu, J Ruan, SP Zheng… - Journal of the …, 2023 - ACS Publications
… center lability and are able to capture 4–24 guests to manifest … to facilitate cage conformation
dynamics, the metastable 3d 6 … 8 Pd 6 cage conformationally flexible and fluctuate to exhibit …

Fragment‐based drug discovery—the importance of high‐quality molecule libraries

M Bon, A Bilsland, J Bower, K McAulay - Molecular Oncology, 2022 - Wiley Online Library
… In addition, freely rotatable bonds ≤ 3 and polar surface … As such, molecules with a high
degree of flexibility may result … most used molecular fingerprints goes beyond the scope of this …

When computation meets experiment: a combined approach towards understanding crystalline materials properties

L Spiteri - 2023 - um.edu.mt
flexibility was devised, given the proven lack of appropriateness of the number of rotatable
bonds … number per group and the strength of other non-bonding contacts, beyond HB. …

Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules

E Raush, R Abagyan, M Totrov - Journal of Chemical Information …, 2022 - ACS Publications
… distorting ligand conformation beyond acceptable strain levels, … AICG can capture bioactive
conformations of molecules … conformation as a function of the number of rotatable bonds. …

An ecosystem for digital reticular chemistry

KM Jablonka, AS Rosen, AS Krishnapriyan, B Smit - 2023 - ACS Publications
… , for example, descriptors related to the flexibility of the linker … for reticular chemistry and
beyond without compromising rigor, … In this way, we attempt to capture the shapes of full building …

[HTML][HTML] Novel pyran-linked phthalazinone-pyrazole hybrids: synthesis, cytotoxicity evaluation, molecular modeling, and descriptor studies

MS Malik, BH Asghar, R Syed, RI Alsantali… - Frontiers in …, 2021 - frontiersin.org
… and molecular descriptors such as molecular flexibility, … detailed biological investigations
as well as 3D-QSAR studies. … The conformational flexibility, molecular complexity, and …

Fractional denoising for 3d molecular pre-training

S Feng, Y Ni, Y Lan, ZM Ma… - … Conference on Machine …, 2023 - proceedings.mlr.press
… novel hybrid noise strategy to capture the characteristic of molec… Especially, the covariance
of the flexible parts is large … the dihedral angles of the rotatable bonds, we propose dihedral …

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions …

T Evangelidis, IC Giassa, M Lovrić - 2022 - chemrxiv.org
… terms of conformational sampling and protein flexibility, solvation, … between the multiple
rotatable bonds and the terminal CH3 … Non-bonded interactions beyond a cutoff distance of 18 Å …

Probing allosteric mechanism with long-range rigidity transmission across protein networks

A Sljoka - Allostery: Methods and Protocols, 2021 - Springer
… such as Anton, is beyond practical wide-range applications [18]… (node) and the rotatable
bond between two carbon atoms as a … allostery captures the essence of coupled conformational

[PDF][PDF] Rigidity and flexibility of pyrazole, s-triazole, and v-triazole derivative of chloroquine as potential therapeutic against COVID-19

AM Najar, A Eswayah, MB Moftah, MKR Omar… - J Med Chem …, 2023 - researchgate.net
… of H-bond acceptors and the PSA were both within the acceptable range. It seems that the
number of rotatable bonds is the … were used to find the global reactivity electronic descriptors […