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How does binding of agonist ligands control intrinsic molecular dynamics in human NMDA receptors?
How does binding of agonist ligands control intrinsic molecular dynamics in human NMDA receptors?
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How does binding of agonist ligands control intrinsic molecular dynamics in human NMDA receptors?

Palmai, Zoltan ; Houenoussi, Kimberley ; Cohen-Kaminsky, Sylvia ; Tchertanov, Luba Lodola, Alessio

PloS one, 2018-08, Vol.13 (8), p.e0201234-e0201234 [Periódico revisado por pares]

United States: Public Library of Science

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Systematic validation of protein force fields against experimental data
Systematic validation of protein force fields against experimental data
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Systematic validation of protein force fields against experimental data

Lindorff-Larsen, Kresten ; Maragakis, Paul ; Piana, Stefano ; Eastwood, Michael P ; Dror, Ron O ; Shaw, David E Muller, Daniel J.

PloS one, 2012-02, Vol.7 (2), p.e32131-e32131 [Periódico revisado por pares]

United States: Public Library of Science

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3
Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis
Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis
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Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis

Martinez, Leandro Kleinjung, Jens

PloS one, 2015-03, Vol.10 (3), p.e0119264-e0119264 [Periódico revisado por pares]

United States: Public Library of Science

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4
In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
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In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

Choudhary, M Iqbal ; Shaikh, Muniza ; Tul-Wahab, Atia ; Ur-Rahman, Atta Salahub, Dennis

PloS one, 2020-07, Vol.15 (7), p.e0235030-e0235030 [Periódico revisado por pares]

United States: Public Library of Science

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5
Secondary Structure of Rat and Human Amylin across Force Fields
Secondary Structure of Rat and Human Amylin across Force Fields
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Secondary Structure of Rat and Human Amylin across Force Fields

Hoffmann, Kyle Quynn ; McGovern, Michael ; Chiu, Chi-Cheng ; de Pablo, Juan J Paci, Emanuele

PloS one, 2015-07, Vol.10 (7), p.e0134091-e0134091 [Periódico revisado por pares]

United States: Public Library of Science

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6
Understanding the self-assembly dynamics of A/T absent 'four-way DNA junctions with sticky ends' at altered physiological conditions through molecular dynamics simulations
Understanding the self-assembly dynamics of A/T absent 'four-way DNA junctions with sticky ends' at altered physiological conditions through molecular dynamics simulations
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Understanding the self-assembly dynamics of A/T absent 'four-way DNA junctions with sticky ends' at altered physiological conditions through molecular dynamics simulations

Singh, Akanksha ; Yadav, Ramesh Kumar ; Shati, Ali ; Kamboj, Nitin Kumar ; Hasssan, Hesham ; Bharadwaj, Shiv ; Rana, Rashmi ; Yadava, Umesh Nam, Ki Hyun

PloS one, 2023-02, Vol.18 (2), p.e0278755-e0278755 [Periódico revisado por pares]

United States: Public Library of Science

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7
Dynamically-driven enhancement of the catalytic machinery of the SARS 3C-like protease by the S284-T285-I286/A mutations on the extra domain
Dynamically-driven enhancement of the catalytic machinery of the SARS 3C-like protease by the S284-T285-I286/A mutations on the extra domain
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Dynamically-driven enhancement of the catalytic machinery of the SARS 3C-like protease by the S284-T285-I286/A mutations on the extra domain

Lim, Liangzhong ; Shi, Jiahai ; Mu, Yuguang ; Song, Jianxing Fraternali, Franca

PloS one, 2014-07, Vol.9 (7), p.e101941-e101941 [Periódico revisado por pares]

United States: Public Library of Science

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8
Recognition of 5-hydroxymethylcytosine by the Uhrf1 SRA domain
Recognition of 5-hydroxymethylcytosine by the Uhrf1 SRA domain
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Recognition of 5-hydroxymethylcytosine by the Uhrf1 SRA domain

Frauer, Carina ; Hoffmann, Thomas ; Bultmann, Sebastian ; Casa, Valentina ; Cardoso, M Cristina ; Antes, Iris ; Leonhardt, Heinrich Xu, Shuang-yong

PloS one, 2011-06, Vol.6 (6), p.e21306-e21306 [Periódico revisado por pares]

United States: Public Library of Science

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9
Morphoscanner2.0: A new python module for analysis of molecular dynamics simulations
Morphoscanner2.0: A new python module for analysis of molecular dynamics simulations
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Morphoscanner2.0: A new python module for analysis of molecular dynamics simulations

Fontana, Federico ; Carlino, Calogero ; Malik, Ashish ; Gelain, Fabrizio Zhang, Yuliang

PloS one, 2023-04, Vol.18 (4), p.e0284307-e0284307 [Periódico revisado por pares]

United States: Public Library of Science

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10
Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) γ activators and pan-PPAR partial agonists
Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) γ activators and pan-PPAR partial agonists
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Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) γ activators and pan-PPAR partial agonists

Liberato, Marcelo Vizoná ; Nascimento, Alessandro S ; Ayers, Steven D ; Lin, Jean Z ; Cvoro, Aleksandra ; Silveira, Rodrigo L ; Martínez, Leandro ; Souza, Paulo C T ; Saidemberg, Daniel ; Deng, Tuo ; Amato, Angela Angelica ; Togashi, Marie ; Hsueh, Willa A ; Phillips, Kevin ; Palma, Mário Sérgio ; Neves, Francisco A R ; Skaf, Munir S ; Webb, Paul ; Polikarpov, Igor Moschetta, Antonio

PloS one, 2012-05, Vol.7 (5), p.e36297-e36297 [Periódico revisado por pares]

United States: Public Library of Science

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