Search Results - "Spellmeyer DC"

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.

Authors: Stroet, Martin Caron, Bertrand Engler, Martin S. et al.

Source: Journal of Computer-Aided Molecular Design; Aug2023, Vol. 37 Issue 8, p357-371, 15p

Gain and loss of TASK3 channel function and its regulation by novel variation cause KCNK9 imprinting syndrome.

Authors: Cousin, Margot A. Veale, Emma L. Dsouza, Nikita R. et al.

Source: Genome Medicine. 6/13/2022, Vol. 14 Issue 1, p1-19. 19p.

New fluorogenic triacylglycerols as sensors for dynamic measurement of lipid oxidation.

Authors: Handke, Maria Beierlein, Frank Imhof, Petra et al.

Source: Analytical & Bioanalytical Chemistry. Jan2025, Vol. 417 Issue 2, p287-296. 10p.

The AXL inhibitor bemcentinib overcomes microenvironment‐mediated resistance to pioglitazone in acute myeloid leukemia.

Authors: Zhu, Jaja Guérineau, Hippolyte Lefebvre‐Fortané, Anne‐Margaux et al.

Source: FEBS Journal. Jan2025, Vol. 292 Issue 1, p115-128. 14p.

Molecule auto-correction to facilitate molecular design.

Authors: Kerstjens, Alan De Winter, Hans

Source: Journal of Computer-Aided Molecular Design; Dec2024, Vol. 38 Issue 1, p1-18, 18p

Molecular dynamics simulations study on equilibrium, transport, and interfacial properties of H2S-brine systems under conditions typical of geological sequestration.

Authors: Dehaghani, Yasaman Hosseinzadeh Assareh, Mehdi Feyzi, Farzaneh

Source: Environmental Earth Sciences; Nov2023, Vol. 82 Issue 22, p1-19, 19p

Stepwise dissolution of silica surface in alkaline solution revealed by molecular modeling.

Authors: Sun, Ming Gao, Xiaojian Zhang, Zhe et al.

Source: Journal of the American Ceramic Society; Nov2023, Vol. 106 Issue 11, p6586-6601, 16p

Diminished cytokine-induced Jak/STAT signaling is associated with rheumatoid arthritis and disease activity.

Authors: Ptacek, Jason Hawtin, Rachael E. Sun, Dongmei et al.

Source: PLoS ONE. 1/14/2021, Vol. 16 Issue 1, p1-18. 18p.

Dynamics of loops surrounding the active site architecture in GH5_2 subfamily TfCel5A for cellulose degradation.

Authors: Wu, Xiuyun Zhao, Sha Tian, Zhennan et al.

Source: Biotechnology for Biofuels & Bioproducts. 11/20/2023, Vol. 16 Issue 1, p1-12. 12p.

Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications.

Authors: Morawietz, Tobias Artrith, Nongnuch

Source: Journal of Computer-Aided Molecular Design; Apr2021, Vol. 35 Issue 4, p557-586, 30p

In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer's disease treatment.

Authors: Innok, Wansiri Hiranrat, Asadhawut Chana, Netnapa et al.

Source: Journal of Computer-Aided Molecular Design; Mar2021, Vol. 35 Issue 3, p325-336, 12p

AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge.

Authors: Shi, Yuanjun Laury, Marie L. Wang, Zhi et al.

Source: Journal of Computer-Aided Molecular Design; 2021, Vol. 35 Issue 1, p79-93, 15p

Inhibitory effects of three genuine resin glycosides from Calystegia hederacea on in vitro porcine lipase assay and in silico docking simulation analysis.

Authors: Nishikawa H Hirano M Kinoshita H et al.

Source: Journal of natural medicines [J Nat Med] 2026 May; Vol. 80 (3), pp. 680-690. Date of Electronic Publication: 2026 Mar 09.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: Japan NLM ID: 101518405 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1861-0293 (Electronic) Linking ISSN: 13403443 NLM ISO Abbreviation: J Nat Med Subsets: MEDLINE

Deciphering fungal metabolon coupling tandem inverse-electron-demand Diels-Alder reaction and semipinacol rearrangement for the biosynthesis of spiro polycyclic alkaloids.

Authors: Liu, Shuai Xu, Wen-Qiang Di, Ying-Tong et al.

Source: SCIENCE CHINA Chemistry. Jan2025, Vol. 68 Issue 1, p288-296. 9p.

Two highly selected mutations in the tandemly duplicated CYP6P4a and CYP6P4b genes drive pyrethroid resistance in Anopheles funestus in West Africa.

Authors: Tatchou-Nebangwa, Nelly M. T. Mugenzi, Leon M. J. Muhammad, Abdullahi et al.

Source: BMC Biology. 12/18/2024, Vol. 22 Issue 1, p1-24. 24p.

Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts.

Authors: Mills, Alberto Gago, Federico

Source: Journal of Computer-Aided Molecular Design; Mar2020, Vol. 34 Issue 3, p253-265, 13p

Sequence specificity in DNA–drug intercalation: MD simulation and density functional theory approaches.

Authors: Maganti, Lakshmi Bhattacharyya, Dhananjay

Source: Journal of Computer-Aided Molecular Design; Jan2020, Vol. 34 Issue 1, p83-95, 13p

Density functional insights on the role of iron tricarbonyl in manipulating the ring opening of 4π-hetero cyclobutane analogues – a shift from pseudopericyclic to pericyclic.

Authors: Prathipa, Chandrasekaran Akilandeswari, Lakshminarayanan Yadav, Veejendra K. et al.

Source: Journal of Chemical Sciences. Sep2024, Vol. 136 Issue 3, p1-10. 10p.

Structural and computational insights into the substrate specificity of acyltransferase domains from modular polyketide synthases.

Authors: Huang, Shuxin Ji, Huining Zheng, Jianting

Source: FEBS Journal. Sep2024, Vol. 291 Issue 17, p3839-3855. 17p.

Rational peptide design for regulating liquid–liquid phase separation on the basis of residue–residue contact energy.

Authors: Kamagata, Kiyoto Ariefai, Maulana Takahashi, Hiroto et al.

Source: Scientific Reports. 8/12/2022, Vol. 12 Issue 1, p1-11. 11p.