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Molecular dynamics

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks, Rebecca K. Walters, Stephanie R. Hare, Michael B. O’Connor, Adrian J. Mulholland, David R. Glowacki

published 11 Mar 2020

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Constrained Linear Movement Model (CALM): Simulation of passenger movement in airplanes

Mehran Sadeghi Lahijani, Tasvirul Islam, Ashok Srinivasan, Sirish Namilae

published 05 Mar 2020

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Molecular dynamics reveals insight into how N226P and H227Y mutations affect maltose binding in the active site of α-glucosidase II from European honeybee, Apis mellifera

Panachai Punnatin, Chanpen Chanchao, Surasak Chunsrivirot

published 03 Mar 2020

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In silico analysis of the tryptophan hydroxylase 2 (TPH2) protein variants related to psychiatric disorders

Gabriel Rodrigues Coutinho Pereira, Gustavo Duarte Bocayuva Tavares, Marta Costa de Freitas, Joelma Freire De Mesquita

published 02 Mar 2020

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Systematic analysis of the binding behaviour of UHRF1 towards different methyl- and carboxylcytosine modification patterns at CpG dyads

Markus Schneider, Carina Trummer, Andreas Stengl, Peng Zhang, Aleksandra Szwagierczak, M. Cristina Cardoso, Heinrich Leonhardt, Christina Bauer, Iris Antes

published 21 Feb 2020

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Affinity of rhodopsin to raft enables the aligned oligomer formation from dimers: Coarse-grained molecular dynamics simulation of disk membranes

Yukito Kaneshige, Fumio Hayashi, Kenichi Morigaki, Yasushi Tanimoto, Hayato Yamashita, Masashi Fujii, Akinori Awazu

published 07 Feb 2020

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Discovery, expression, cellular localization, and molecular properties of a novel, alternative spliced HP1γ isoform, lacking the chromoshadow domain

Angela Mathison, Thiago Milech De Assuncao, Nikita R. Dsouza, Monique Williams, Michael T. Zimmermann, Raul Urrutia, Gwen Lomberk

published 06 Feb 2020

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In Silico identification of angiotensin-converting enzyme inhibitory peptides from MRJP1

Rana Adnan Tahir, Afsheen Bashir, Muhammad Noaman Yousaf, Azka Ahmed, Yasmine Dali, Sanaullah Khan, Sheikh Arslan Sehgal

published 03 Feb 2020

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Impact of posttranslational modifications on atomistic structure of fibrinogen

Žofie Sovová, Jana Štikarová, Jiřina Kaufmanová, Pavel Májek, Jiří Suttnar, Pavel Šácha, Martin Malý, Jan E. Dyr

published 29 Jan 2020

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Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site

Robin Wray, Junmei Wang, Irene Iscla, Paul Blount

published 24 Jan 2020

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Computational analysis of functional single nucleotide polymorphisms associated with SLC26A4 gene

Mirza Jawad Ul Hasnain, Muhammad Shoaib, Salman Qadri, Bakhtawar Afzal, Tehreem Anwar, Syed Hassan Abbas, Amina Sarwar, Hafiz Muhammad Talha Malik, Muhammad Tariq Pervez

published 23 Jan 2020

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Hesperidin improves insulin resistance via down-regulation of inflammatory responses: Biochemical analysis and in silico validation

Kanwal Rehman, Syeda Mehak Munawar, Muhammad Sajid Hamid Akash, Manal Ali Buabeid, Tahir Ali Chohan, Muhammad Tariq, Komal Jabeen, El-Shaimaa A. Arafa

published 13 Jan 2020

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Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors

Geraldo Rodrigues Sartori, Andrei Leitão, Carlos A. Montanari, Charles A. Laughton

published 19 Dec 2019

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