Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: A case study

2011 ◽  
Vol 32 (8) ◽  
pp. 1703-1710 ◽  
Author(s):  
Blandine Courcot ◽  
Adam J. Bridgeman
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Electrostatic Interactions ◽  
Type Ii

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

2018 ◽  
Author(s):  
Maximiliano Riquelme ◽  
Alejandro Lara ◽  
David L. Mobley ◽  
Toon Vestraelen ◽  
Adelio R Matamala ◽  
...  
Keyword(s):  
Force Field ◽  
Functional Groups ◽  
Electrostatic Interactions ◽  
Organic Molecules ◽  
Force Fields ◽  
Chemical Elements ◽  
Atomic Charges ◽  
Free Energies ◽  
Molecular Systems ◽  
Solvent Model

<div>Computer simulations of bio-molecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fields, developed several decades ago, are often still preferred because of their reduced computation cost. Electrostatic interactions play a major role in bio-molecular systems and are therein described by atomic point charges.</div><div>In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS). To account for polarization effects, the charges were derived from the solute's electron density computed with an implicit solvent model and the energy required to polarize the solute was added to the free energy cycle. The calculated hydration free energies were analyzed with an error model, revealing systematic errors associated with specific functional groups or chemical elements. The best agreement with the experimental data is observed for the MBIS atomic charge method, including the solvent polarization, with a root mean square error of 2.0 kcal mol<sup>-1</sup> for the 613 organic molecules studied. The largest deviation was observed for phosphor-containing molecules and the molecules with amide, ester and amine functional groups.</div>

Management of Prameha with Mustadi Kwatha - A Case Study

2018 ◽  
Vol 3 (4) ◽  
Author(s):  
Dr. Akshay H. Malshikare ◽  
Dr. Sharada Chikurte
Keyword(s):  
Type Ii Diabetes ◽  
Single Case ◽  
Type Ii Diabetes Mellitus ◽  
Ayurvedic Medicine ◽  
Type Ii ◽  
Single Case Study ◽  
Major Health Problem ◽  
Major Health ◽  
Uncontrolled Diabetes

Diabetes is a major health problem in whole world. In spite of many drugs available, uncontrolled diabetes remains a challenge. Moreover, some anti-diabetic drugs are on the verge of withdrawal due to its adverse effects. So, there is an acute need for a new effective and safe drug. So in this case study we used Ayurvedic medicine ‘Mustadi Kwatha’ mentioned in Bhaishajya Ratnawali in Prameha Chikitsa. A single case study was done on use of Mustadi Kwatha on Type II Diabetes Mellitus. Significant reduction was seen in blood sugar level fasting and post-prandial.

SARS-CoV-2 and The Case for Empirical Treatment (Preprint)

2020 ◽  
Author(s):  
Richard P Bartlett ◽  
Alexandria Watkins
Keyword(s):  
Diabetes Mellitus ◽  
Type Ii Diabetes ◽  
The United States ◽  
Type Ii Diabetes Mellitus ◽  
Outpatient Setting ◽  
Empirical Treatment ◽  
Residual Effects ◽  
Type Ii ◽  
West Texas

UNSTRUCTURED Background: This is an outpatient case study that examines two patients in the United States with unique cases that involve oncology, hypertension, Type II Diabetes Mellitus, and Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), also known as COVID-19. This case study involves two patients in the outpatient setting - treated via telemedicine, with laboratory-confirmed SARS-CoV-2 infection in the West Texas region between March 29th, 2020, and May 14th, 2020. Case Report: The first patient is a 63-year-old female, non-smoker, who is diagnosed with Waldenstrom’s Macroglobulinemia (2012) and Primary Cutaneous Marginal Zone Lymphoma (2020) and the second patient is a 38-year-old male, non-smoker, who has the following comorbidities: Type II Diabetes Mellitus (DM), hypertension, and gout. Both patients were empirically started on budesonide 0.5mg nebulizer twice daily, clarithromycin (Biaxin) 500mg tab twice daily for ten days, Zinc 50mg tab twice daily, and aspirin 81mg tab daily. Both patients have fully recovered with no residual effects. Conclusion: The goal is to call attention to the success of proactive, early empirical treatment, combining a classic corticosteroid (budesonide) administered via a nebulizer and an oral macrolide antibiotic known as clarithromycin (Biaxin).

scholarly journals Importance of Geospatial Heterogeneity in Chronic Disease Burden for Policy Planning in an Urban Setting Using a Case Study of Singapore

2021 ◽  
Vol 18 (9) ◽  
pp. 4406
Author(s):  
Ken Wei Tan ◽  
Joel R. Koo ◽  
Jue Tao Lim ◽  
Alex R. Cook ◽  
Borame L. Dickens
Keyword(s):  
Diabetes Mellitus ◽  
Myocardial Infarction ◽  
Acute Myocardial Infarction ◽  
Chronic Disease ◽  
Type Ii Diabetes ◽  
Census Data ◽  
Type Ii Diabetes Mellitus ◽  
Urban Setting ◽  
Type Ii

Chronic disease burdens continue to rise in highly dense urban environments where clustering of type II diabetes mellitus, acute myocardial infarction, stroke, or any combination of these three conditions is occurring. Many individuals suffering from these conditions will require longer-term care and access to clinics which specialize in managing their illness. With Singapore as a case study, we utilized census data in an agent-modeling approach at an individual level to estimate prevalence in 2020 and found high-risk clusters with >14,000 type II diabetes mellitus cases and 2000–2500 estimated stroke cases. For comorbidities, 10% of those with type II diabetes mellitus had a past acute myocardial infarction episode, while 6% had a past stroke. The western region of Singapore had the highest number of high-risk individuals at 173,000 with at least one chronic condition, followed by the east at 169,000 and the north with the least at 137,000. Such estimates can assist in healthcare resource planning, which requires these spatial distributions for evidence-based policymaking and to investigate why such heterogeneities exist. The methodologies presented can be utilized within any urban setting where census data exists.

Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters

2000 ◽  
Vol 104 (3-4) ◽  
pp. 247-251 ◽  
Author(s):  
Jacqueline Langlet ◽  
Jacqueline Berg�s ◽  
Jacqueline Caillet ◽  
Jiri Kozelka
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Force Field Parameters

The tetracycline: Mg2+ complex: A molecular mechanics force field

2006 ◽  
Vol 27 (13) ◽  
pp. 1517-1533 ◽  
Author(s):  
Alexey Aleksandrov ◽  
Thomas Simonson
Keyword(s):  
Force Field ◽  
Molecular Mechanics

AFMM: A molecular mechanics force field vibrational parametrization program

2005 ◽  
Vol 167 (1) ◽  
pp. 34-42 ◽  
Author(s):  
A.C. Vaiana ◽  
Z. Cournia ◽  
I.B. Costescu ◽  
J.C. Smith
Keyword(s):  
Force Field ◽  
Molecular Mechanics
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