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Molecular dynamics

Machine learning classification of trajectories from molecular dynamics simulations of chromosome segregation

David Geisel, Peter Lenz

published 21 Jan 2022

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Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

Harmilan Kaur Mangat, Manisha Rani, Rajesh Kumar Pathak, Inderjit Singh Yadav, Divya Utreja, Pardeep Kumar Chhuneja, Parveen Chhuneja

published 21 Jan 2022

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Interaction between β-lactoglobulin and EGCG under high-pressure by molecular dynamics simulation

Yechuan Huang, Xicai Zhang, Huayi Suo

published 21 Dec 2021

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Mutational landscape of SARS-CoV-2 genome in Turkey and impact of mutations on spike protein structure

Ozden Hatirnaz Ng, Sezer Akyoney, Ilayda Sahin, Huseyin Okan Soykam, Gunseli Bayram Akcapinar, Ozkan Ozdemir, Derya Dilek Kancagi, Gozde Sir Karakus, Bulut Yurtsever, Ayse Sesin Kocagoz, Ercument Ovali, Ugur Ozbek

published 06 Dec 2021

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Blood bank storage of red blood cells increases RBC cytoplasmic membrane order and bending rigidity

Sebastian Himbert, Syed M. Qadri, William P. Sheffield, Peter Schubert, Angelo D’Alessandro, Maikel C. Rheinstädter

published 12 Nov 2021

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Protein conformational transitions explored by a morphing approach based on normal mode analysis in internal coordinates

Byung Ho Lee, Soon Woo Park, Soojin Jo, Moon Ki Kim

published 04 Nov 2021

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Expanding the clinical phenotype associated with NIPAL4 mutation: Study of a Tunisian consanguineous family with erythrokeratodermia variabilis—Like Autosomal Recessive Congenital Ichthyosis

Cherine Charfeddine, Nadia Laroussi, Rahma Mkaouar, Raja Jouini, Olfa Khayat, Aladin Redissi, Amor Mosbah, Hamza Dallali, Achraf Chedly Debbiche, Anissa Zaouak, Sami Fenniche, Sonia Abdelhak, Houda Hammami-Ghorbel

published 20 Oct 2021

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Tau fibril with membrane lipids: Insight from computational modeling and simulations

Prechiel A. Barredo, Marvin Jose F. Fernandez, Christopher E. Ambe, Mannix P. Balanay

published 15 Oct 2021

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Effect of identified non-synonymous mutations in DPP4 receptor binding residues among highly exposed human population in Morocco to MERS-CoV through computational approach

Anass Abbad, Latifa Anga, Abdellah Faouzi, Nadia Iounes, Jalal Nourlil

published 14 Oct 2021

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In silico identification of natural product inhibitors against Octamer-binding transcription factor 4 (Oct4) to impede the mechanism of glioma stem cells

Chirasmita Nayak, Sanjeev Kumar Singh

published 06 Oct 2021

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The mechanism of complex formation between calmodulin and voltage gated calcium channels revealed by molecular dynamics

Shivani Yaduvanshi, Rya Ero, Veerendra Kumar

published 05 Oct 2021

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Molecular dynamics and protein frustration analysis of human fused in Sarcoma protein variants in Amyotrophic Lateral Sclerosis type 6: An In Silico approach

L. F. S. Bonet, J. P. Loureiro, G. R. C. Pereira, A. N. R. Da Silva, J. F. De Mesquita

published 29 Sep 2021

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Identifying key determinants and dynamics of SARS-CoV-2/ACE2 tight interaction

Van A. Ngo, Ramesh K. Jha

published 28 Sep 2021

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