Automatic RNA secondary structure prediction with a comparative approach

by Tahi, Fariza, Gouy, Manolo, Régnier, Mireille
Published in Computers & chemistry

Comparison Between Self-Guided Langevin Dynamics and Molecular Dynamics Simulations for Structure Refinement of Protein Loop Conformations

by Olson, Mark A, Chaudhury, Sidhartha, Lee, Michael S

Scientists Create First Billion-atom Biomolecular Simulation

Published in R & D : reading for the R & D community

Application of Quantum Chemistry to Atmospheric Chemistry

by Krauss,M, Stevens,W J

Games consoles reveal their hidden power

by Nagle, Mike
Published in New scientist (1971)

Better force fields start with better data: A data set of cation dipeptide interactions

by Hu, Xiaojuan, Lenz-Himmer, Maja-Olivia, Baldauf, Carsten
Published in Scientific data

A fast and accurate computational method for the linear-combination-based isotropic periodic sum

by Takahashi, Kazuaki Z, Nozawa, Takuma, Yasuoka, Kenji
Published in Scientific reports

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

by Gowtham, Hittanahallikoppal Gajendramurthy, Murali, Mahadevamurthy, Singh, Sudarshana Brijesh, Shivamallu, Chandan, Pradeep, Sushma, Shivakumar, C. S, Anandan, Satish, Thampy, Anjana, Achar, Raghu Ram, Silina, Ekaterina, Stupin, Victor, Ortega-Castro, Joaquín, Frau, Juan, Flores-Holguín, Norma, Amruthesh, Kestur Nagaraj, Kollur, Shiva Prasad, Glossman-Mitnik, Daniel
Published in PloS one

Interacción in silico de las moléculas Agathisflavona, Amentoflavona y Punicalina con la Importina α1 humana

by Gayozo, Elvio, Rojas, Laura
Published in Revista Colombiana de biotecnologia

Identification of host genomic biomarkers from multiple transcriptomics datasets for diagnosis and therapies of SARS-CoV-2 infections

by Sarker, Bandhan, Rahaman, Md Matiur, Islam, Md Ariful, Alamin, Muhammad Habibulla, Husain, Md Maidul, Ferdousi, Farzana, Ahsan, Md Asif, Mollah, Md Nurul Haque
Published in PloS one

Critical test of isotropic periodic sum techniques with group-based cut-off schemes

by Nozawa, Takuma, Yasuoka, Kenji, Takahashi, Kazuaki Z
Published in Scientific reports

A random forest learning assisted "divide and conquer" approach for peptide conformation search

by Chen, Xin, Yang, Bing, Lin, Zijing
Published in Scientific reports

PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications

by Korlepara, Divya B., Vasavi, C. S., Jeurkar, Shruti, Pal, Pradeep Kumar, Roy, Subhajit, Mehta, Sarvesh, Sharma, Shubham, Kumar, Vishal, Muvva, Charuvaka, Sridharan, Bhuvanesh, Garg, Akshit, Modee, Rohit, Bhati, Agastya P., Nayar, Divya, Priyakumar, U. Deva
Published in Scientific data

Binding modes of peptidomimetics designed to inhibit STAT3

by Dhanik, Ankur, McMurray, John S, Kavraki, Lydia E
Published in PloS one

QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins

by Molakarimi, Maryam, Mohseni, Ammar, Taghdir, Majid, Pashandi, Zaiddodine, Gorman, Michael A, Parker, Michael W, Naderi-Manesh, Hossein, Sajedi, Reza H
Published in PloS one

A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer

by Marchand, D J J, Noori, M, Roberts, A, Rosenberg, G, Woods, B, Yildiz, U, Coons, M, Devore, D, Margl, P
Published in Scientific reports

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

by Palacio-Rodríguez, Karen, Lans, Isaias, Cavasotto, Claudio N, Cossio, Pilar
Published in Scientific reports

Permeability and ammonia selectivity in aquaporin TIP2;1: linking structure to function

by Lindahl, Viveca, Gourdon, Pontus, Andersson, Magnus, Hess, Berk
Published in Scientific reports

Distinct Roles of Histone H3 and H2A Tails in Nucleosome Stability

by Li, Zhenhai, Kono, Hidetoshi
Published in Scientific reports

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

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