Protein is the most exposed biomolecule in the aqueous environment of the cell. Its structure maintains a delicate balance between the rigidity and the flexibility that imparts binding specificity to its substrate/ligand, etc. Intramolecular interactions of polar and non-polar groups of amino acid residues and intermolecular weak interactions between these groups and shell-waters may contribute to the overall stability of the tertiary structure. However, the question as to what are the dynamics of interactions of shell-water with respect to weak forces and atom-groups of protein (AGP), requires systematic investigations. In this end, we have developed a procedure POWAINDv1.0 that analyzes interactions of crystallographic shell-waters (CSH) in residues and AGP specific manner. The shell-water and AGP specific bridge-interactions are also extracted. Further, the program analyzes favorable and unfavorable nature of each interaction based on the actual and 75% of the sum of van der Waals (vdW) radii of interacting atoms. The EXCEL-outputs are useful in understanding the profile for AGP-CSH interactions and contribution of each component in AGP. Taken together, the program provides intricate details on CSHprotein interactions and finds application in the structural Bioinformatics.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6563665 | PMC |
| http://dx.doi.org/10.6026/97320630014530 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Expression study of Wnt/β-catenin signaling pathway associated lncRNAs in schizophrenia.
Ann Gen Psychiatry
January 2025
Department of Medical Genetics, Shahid Beheshti University of Medical Sciences, Tehran, Iran.
Schizophrenia is one of the most debilitating mental illnesses affecting any age group. The mechanism and etiology of schizophrenia are extremely complex and multiple signaling pathways recruit genes implicated in the etiology of this disease. While the role of Wnt/β-catenin signaling in this disorder has been verified, the impact of long noncoding RNAs (lncRNAs) associated with this pathway has not been studied in schizophrenia.
View Article and Find Full Text PDFEmotion dysregulation and impulsivity as overlapping symptoms in adult Attention-Deficit/Hyperactivity Disorder and Borderline Personality Disorder: severity profiles and associations with childhood traumatization and personality functioning.
Ann Gen Psychiatry
January 2025
Department of Psychiatry and Psychotherapy, Semmelweis University, 1083 Balassa utca 6, Budapest, Hungary.
Background: Increased levels of emotion dysregulation and impulsive behavior are overlapping symptoms in adult Attention-Deficit/Hyperactivity Disorder (aADHD) and Borderline Personality Disorder (BPD), both symptom domains reflecting on inhibitory control, although from different angles. Our aims were to describe their differences in the above conditions, investigate their associations with childhood traumatization, and to explore the potential mediation of emotion dysregulation and impulsivity between childhood traumas and personality functioning.
Methods: Young adults between 18 and 36 years diagnosed with aADHD (n = 100) and BPD (n = 63) were investigated with structured clinical interviews, while age-matched healthy controls (n = 100) were screened for psychiatric disorders.
Effect of integrated case-based and problem-based learning on clinical thinking skills of assistant general practitioner trainees: a randomized controlled trial.
BMC Med Educ
January 2025
Department of Science and Education, Zhuzhou 331 Hospital, Zhuzhou, China.
Background: Case-Based Learning (CBL) and Problem-Based Learning (PBL) are popular methods in medical education. However, we do not fully understand how they affect the clinical thinking skills of Assistant General Practitioner (AGP) trainees. This randomised controlled trial aimed to assess the effectiveness of combining CBL and PBL and compare their impact on the clinical thinking skills of AGP trainees with that of traditional lecture-based learning (LBL).
View Article and Find Full Text PDFApproaches for difficult-to-induce-seizures electroconvulsive therapy cases (DEC): a Japanese expert consensus.
Ann Gen Psychiatry
January 2025
Department of Neuropsychiatry, Faculty of Life Sciences, Kumamoto University, 1-1-1 Honjo, Chuo-Ku, Kumamoto, 860-8556, Japan.
Background: Seizure threshold increases with age and the frequency of electroconvulsive therapy (ECT). Therefore, therapeutic seizures can be difficult to induce, even at maximum stimulus charge with available ECT devices. Such cases are known as difficult-to-induce-seizures electroconvulsive therapy cases (DECs).
View Article and Find Full Text PDFA case study on using a large language model to analyze continuous glucose monitoring data.
Sci Rep
January 2025
Department of Biomedical Informatics, Harvard Medical School, Boston, MA, 02115, USA.
Continuous glucose monitors (CGM) provide valuable insights about glycemic control that aid in diabetes management. However, interpreting metrics and charts and synthesizing them into linguistic summaries is often non-trivial for patients and providers. The advent of large language models (LLMs) has enabled real-time text generation and summarization of medical data.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!