Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2018-04-01
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| Series: | ACS Omega |
| Online Access: | http://dx.doi.org/10.1021/acsomega.8b00123 |
| _version_ | 1818511760605315072 |
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| author | Filip Fratev Thomas Steinbrecher Svava Ósk Jónsdóttir |
| author_facet | Filip Fratev Thomas Steinbrecher Svava Ósk Jónsdóttir |
| author_sort | Filip Fratev |
| collection | DOAJ |
| first_indexed | 2024-12-10T23:37:30Z |
| format | Article |
| id | doaj.art-9fefbd034358404ca04913f3bde55fa0 |
| institution | Directory Open Access Journal |
| issn | 2470-1343 |
| language | English |
| last_indexed | 2024-12-10T23:37:30Z |
| publishDate | 2018-04-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj.art-9fefbd034358404ca04913f3bde55fa02022-12-22T01:29:09ZengAmerican Chemical SocietyACS Omega2470-13432018-04-01344357437110.1021/acsomega.8b00123Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity StudiesFilip Fratev0Thomas Steinbrecher1Svava Ósk Jónsdóttir2Department of Pharmaceutical Sciences, School of Pharmacy, The University of Texas at El Paso, El Paso, Texas, United StatesSchrödinger GmbH, Mannheim, Baden-Württemberg, GermanyinsilTox ApS, Kongens Lyngby, Denmarkhttp://dx.doi.org/10.1021/acsomega.8b00123 |
| spellingShingle | Filip Fratev Thomas Steinbrecher Svava Ósk Jónsdóttir Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies ACS Omega |
| title | Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies |
| title_full | Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies |
| title_fullStr | Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies |
| title_full_unstemmed | Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies |
| title_short | Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies |
| title_sort | prediction of accurate binding modes using combination of classical and accelerated molecular dynamics and free energy perturbation calculations an application to toxicity studies |
| url | http://dx.doi.org/10.1021/acsomega.8b00123 |
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