Jurica Novak, Center for Informatics and Computing, Ruđer Bošković Institute This readme.txt file was generated on 20250320 by Jurica Novak GENERAL INFORMATION 1. Dataset Title: Resveratrol and Its Metabolite as Potential Allosteric Regulators of Monoamine Oxidase A Activity in the Brain and Liver Under Chronic Predator Stress 2. Research Project Title: New approaches to pharmacocorrection of chronic stress and post-traumatic stress disorders based on the protective effects of resveratrol 3. Author Information: A. Principal Investigator Contact Information: Name: Jurica Novak Institution: Center for Informatics and Computing, Ruđer Bošković Institute Address: Bijenička cesta 54, Zagreb, Croatia Email: jnovak@irb.hr 4. Dates (Suggested Format: YYYYMMDD): A. Data Collection Date: 2025 B. Research Start and End Dates: 2025 C. Time Period Covered by the Data: 2025 5. Geographical Location of Data Collection: Croatia 6. Funding Sources Supporting Data Collection: CONTENT INFORMATION 1. Data Description: Molecular dynamics (MD) simulations of the MAO-A complexes. 2. Keywords: MAO-A; serotonin; resveratrol; trans-resveratrol-3-O-glucuronide; allosteric regulation; molecular dynamics 3. Research Data Dictionary (records and explains variables, units of measurement, value ranges, allowed values, missing values, methods, scales, file formats, notes): ACCESS AND SHARING INFORMATION 1. Licenses/Restrictions on Research Data: Open access 2. Link to Publications Citing or Using the Research Data: Manuscript preparation is in progress for the article "Resveratrol and Its Metabolite as Potential Allosteric Regulators of Monoamine Oxidase A Activity in the Brain and Liver Under Chronic Predator Stress" 3. Links to Publicly Available Research Data: 4. Links to Supplementary Datasets: 5. Are Data Derived from Another Source? No 6. Citation of Research Data (provide citation format example): 7. Research Data Formats: mdcrd - Amber trajectory output file prmtop - Amber parameter file rst - Amber restart file info - Amber info file OVERVIEW OF RESEARCH PROJECT DATA AND FILES 1. Folder List: 5-HT - MD trajectory of MAO-A:5-HT complex (5-HT = serotonin) 5-HT_RES - MD trajectory of MAO-A:5-HT:RES complex (RES = resveratrol) 5-HT_ROG - MD trajectory of MAO-A:5-HT:ROG complex (ROG = trans-resveratrol-3-O-glucuronide) 5-HT_RES_ROG - MD trajectory of MAO-A:5-HT:RES:ROG complex TRAJ_1, TRAJ_2, TRAJ_3 - triplicates 1, 2, 3 2. File List (list all dataset files with a brief description): min* - system minimization heat* - heating trajectory ekvi* - equilibration trajectory md* - production trajectory noions* - stripped trajectory (without water and ions) 3. Relationships Between Files: 4. Additional Related Data: 5. File Naming Convention (e.g., .): 6. Are There Multiple Versions of the Dataset? No A. If yes, file name of the updated version: Why was the file updated? When was the file updated? Who updated the file? DATA COLLECTION AND PROCESSING INFORMATION 1. Description of Methods Used for Data Collection/Generation: Results obtained using the Amber 22 molecular dynamics package. 2. Data Processing Methods: 3. Software or Instrument-Specific Information for Data Interpretation: Amber 22 4. Data Anonymization Procedures: 5. Quality Assurance Procedures Applied to Data: 6. Individuals Involved in Data Collection, Processing, and Analysis: Jurica Novak SPECIFIC DATA INFORMATION FOR (Repeat this section for each dataset, file, or directory as necessary.) 1. Number of Variables: 2. Number of Cases/Rows: 3. List of Variables (list variable names, descriptions, units, and value labels): 4. Missing Data Information: 5. Specialized Formats Used: