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Molecular dynamics

Network pharmacology integrated molecular dynamics reveals the bioactive compounds and potential targets of Tinospora crispa Linn. as insulin sensitizer

Ummu Mastna Zuhri, Erni Hernawati Purwaningsih, Fadilah Fadilah, Nancy Dewi Yuliana

published 23 Jun 2022

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The involvement of CYP1A2 in biodegradation of dioxins in pigs

Sylwia Swigonska, Tomasz Molcan, Anna Nynca, Renata E. Ciereszko

published 26 May 2022

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Computational design of Lactobacillus Acidophilus α-L-rhamnosidase to increase its structural stability

Thassanai Sitthiyotha, Methus Klaewkla, Kuakarun Krusong, Rath Pichyangkura, Surasak Chunsrivirot

published 25 May 2022

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Computational analysis of missense filamin-A variants, including the novel p.Arg484Gln variant of two brothers with periventricular nodular heterotopia

Umut Gerlevik, Ceren Saygı, Hakan Cangül, Aslı Kutlu, Erdal Fırat Çaralan, Yasemin Topçu, Nesrin Özören, Osman Uğur Sezerman

published 25 May 2022

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Experimental, molecular docking and molecular dynamic studies of natural products targeting overexpressed receptors in breast cancer

Mohammad Sadegh Taghizadeh, Ali Niazi, Ali Moghadam, Alireza Afsharifar

published 10 May 2022

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Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics

Isabela de Souza Gomes, Charles Abreu Santana, Leandro Soriano Marcolino, Leonardo Henrique França de Lima, Raquel Cardoso de Melo-Minardi, Roberto Sousa Dias, Sérgio Oliveira de Paula, Sabrina de Azevedo Silveira

published 22 Apr 2022

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Genetic diversity of the melanocortin-1 receptor in an admixed population of Rio de Janeiro: Structural and functional impacts of Cys35Tyr variant

Vanessa Neitzke-Montinelli, Priscila da Silva Figueiredo Celestino Gomes, Pedro G. Pascutti, Rodrigo S. Moura-Neto, Rosane Silva

published 22 Apr 2022

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Molecular dynamics simulations reveal the selectivity mechanism of structurally similar agonists to TLR7 and TLR8

Xiaoyu Wang, Yu Chen, Steven Zhang, Jinxia Nancy Deng

published 22 Apr 2022

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An in-silico study of the mutation-associated effects on the spike protein of SARS-CoV-2, Omicron variant

Tushar Ahmed Shishir, Taslimun Jannat, Iftekhar Bin Naser

published 21 Apr 2022

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A novel computational strategy for defining the minimal protein molecular surface representation

Greta Grassmann, Mattia Miotto, Lorenzo Di Rienzo, Giorgio Gosti, Giancarlo Ruocco, Edoardo Milanetti

published 14 Apr 2022

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Discovery of novel benzophenone integrated derivatives as anti-Alzheimer’s agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach

Reshma Mary Martiz, Shashank M. Patil, Ramith Ramu, Jayanthi M. K., Ashwini P., Lakshmi V. Ranganatha, Shaukath Ara Khanum, Ekaterina Silina, Victor Stupin, Raghu Ram Achar

published 08 Apr 2022

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Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations

Que-Huong Tran, Quoc-Thai Nguyen, Nguyen-Quynh-Huong Vo, Tan Thanh Mai, Thi-Thuy-Nga Tran, Thanh-Dao Tran, Minh-Tri Le, Dieu-Thuong Thi Trinh, Khac-Minh Thai

published 06 Apr 2022

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Molecular dynamics study on the effects of charged amino acid distribution under low pH condition to the unfolding of hen egg white lysozyme and formation of beta strands

Husnul Fuad Zein, Ibrar Alam, Piyapong Asanithi, Thana Sutthibutpong

published 24 Mar 2022

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