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Abbreviation : MDS
Long Form : molecular dynamics simulation
No. Year Title Co-occurring Abbreviation
2023 AmyP53 Prevents the Formation of Neurotoxic β-Amyloid Oligomers through an Unprecedent Mechanism of Interaction with Gangliosides: Insights for Alzheimer's Disease Therapy. ---
2023 Comprehensive analysis of non-synonymous missense SNPs of human galactose mutarotase (GALM) gene: an integrated computational approach. GALM, nsSNPs
2023 In-Silico Lead Druggable Compounds Identification against SARS COVID-19 Main Protease Target from In-House, Chembridge and Zinc Databases by Structure-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations. CADD, Mpro, SBVS, VS
2023 Insight into free energy and dynamic cross-correlations of residue for binding affinity of antibody and receptor binding domain SARS-CoV-2. ENM, hACE2, mAbs, MM-GBSA, RBD, VOC
2023 Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS). MAPOSS, MIPOSS, POSS
2023 Presence, origins and effect of stable surface hydration on regenerated cellulose for underwater oil-repellent membranes. DLVO
2023 Salidroside intensifies mitochondrial function of CoCl2-damaged HT22 cells by stimulating PI3K-AKT-MAPK signaling pathway. LDH, LSPR, MMP, OCR, ROS, Sal
2022 A bioinformatics approach to the identification of novel deleterious mutations of human TPMT through validated screening and molecular dynamics. TPMT
2022 A comprehensive insight into the effects of caffeic acid (CA) on pepsin: Multi-spectroscopy and MD simulations methods. CA, CD
10  2022 A computational study of metal ions interaction with amyloid-beta 1-42 peptide structure in hyperpyrexia: Implications for Alzheimer disease. AD, ICP
11  2022 A single nucleotide polymorphism of the thyrotropin releasing hormone degrading ectoenzyme (TRHDE) gene is associated with post-partum anestrus in Murrah buffalo. GnRH, PPA, SNPs, TRH, TRHDE
12  2022 Active site-specific quantum tunneling of hACE2 receptor to assess its complexing poses with selective bioactive compounds in co-suppressing SARS-CoV-2 influx and subsequent cardiac injury. ADMET, MolSA, PSA, QSAR, RMSD, RMSF, SASA
13  2022 Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology. NSPs
14  2022 Analysis and Identification of Bioactive Compounds of Cannabinoids in Silico for Inhibition of SARS-CoV-2 and SARS-CoV. ---
15  2022 Antiproliferative potential of Physalis peruviana-derived magnolin against pancreatic cancer: a comprehensive in vitro and in silico study. MMP-3
16  2022 Antiviral drug discovery by targeting the SARS-CoV-2 polyprotein processing by inhibition of the main protease. MM/GBSA, Mpro, RMSD, SP
17  2022 Base-specific RNA force field improving the dynamics conformation of nucleotide. ---
18  2022 Bioremediation potential of laccase for catalysis of glyphosate, isoproturon, lignin, and parathion: Molecular docking, dynamics, and simulation. MD, RMSD
19  2022 Bisphenol A Analogs Induce Cellular Dysfunction in Human Trophoblast Cells in a Thyroid Hormone Receptor-Dependent Manner: In Silico and In Vitro Analyses. AOP, AOs, BPA, CD, KEs, LBDs, MD, MIE, TR, TR
20  2022 Challenges with Simulating Modified RNA: Insights into Role and Reciprocity of Experimental and Computational Approaches. ---
21  2022 Characteristics of Gaseous/Liquid Hydrocarbon Adsorption Based on Numerical Simulation and Experimental Testing. HVAs
22  2022 Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids. ---
23  2022 Core Proteomics and Immunoinformatic Approaches to Design a Multiepitope Reverse Vaccine Candidate against Chagas Disease. ---
24  2022 Cucumber (Cucumis sativus L.) Leaf Extract as a Green Corrosion Inhibitor for Carbon Steel in Acidic Solution: Electrochemical, Functional and Molecular Analysis. ECSL, GC-MS, SEM
25  2022 Design and synthesis of novel benzimidazole derivatives as potential Pseudomonas aeruginosa anti-biofilm agents inhibiting LasR: Evidence from comprehensive molecular dynamics simulation and in vitro investigation. BPNB, QS
26  2022 Development of a Hybrid Intelligent Process Model for Micro-Electro Discharge Machining Using the TTM-MDS and Gaussian Process Regression. GPR, micro-EDM, MRR, RD, TTM
27  2022 Differential role of Pax6 and its interaction with Shh-Gli1-IDH2 axis in regulation of glioma growth and chemoresistance. IDH2, PAX6, Shh, TMZ
28  2022 Direct matching between the flow factor approach model and molecular dynamics simulation for nanochannel flows. FFAM
29  2022 Elucidating the Structural Features of ABCA1 in its Heterogeneous Membrane Environment. ABCA1, ECDs, RCT
30  2022 Engineered Design of the E-Helix Structure on Ferritin Nanoparticles. EBNA1, E1
31  2022 Enhancement of the degradation capacity of IsPETase for PET plastic degradation by protein engineering. PET
32  2022 Experimental and molecular dynamics studies on aggregation behaviour of salicylaldehyde azine ester. SAE
33  2022 Experimental and theoretical study of adsorption of synthesized amino acid core derived surfactants at an air/water interface. ---
34  2022 Exploring Structural Mechanism of COVID-19 Treatment with Glutathione as a Potential Peptide Inhibitor to the Main Protease: Molecular Dynamics Simulation and MM/PBSA Free Energy Calculations Study. MD, MEV, MM-PBSA, Mpro, RR
35  2022 Fenticonazole nitrate loaded trans-novasomes for effective management of tinea corporis: design characterization, in silico study, and exploratory clinical appraisal. FTN, PDI, PS, TNs, ZP
36  2022 HIF-1 signalling pathway was identified as a potential new pathway for Icariin's treatment against Alzheimer's disease based on preclinical evidence and bioinformatics. AD, DO, GO, KEGG
37  2022 High throughput virtual screening and molecular dynamics simulation analysis of phytomolecules against BfmR of Acinetobacter baumannii: anti-virulent drug development campaign. EPS, IMPPAT, SB-MD
38  2022 High throughput virtual screening strategy to develop a potential treatment for bronchial asthma by targeting interleukin 13 cytokine signaling. CD4, IgE, IgM
39  2022 Identification of deleterious variants of uncertain significance in BRCA2 BRC4 repeat through molecular dynamics simulations. VUS
40  2022 Identification of Diosmin and Flavin Adenine Dinucleotide as Repurposing Treatments for Monkeypox Virus: A Computational Study. GAG, MPXV
41  2022 Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches. AR, ARI, GA-MLR, MCDM, QSAR, QSAR-VS
42  2022 Identifying immunodominant multi-epitopes from the envelope glycoprotein of the Lassa mammarenavirus as vaccine candidate for Lassa fever. LASV, MHC, VC
43  2022 In silico folding of hydrophobic peptides that form beta-hairpin structures in solution. DMSO
44  2022 In Silico Insights on the Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and the Prospective Anti-Inflammatory Capacity of Andrographis paniculata Phytocompounds. AP, DahA, IP, NF-kappaB, PAHs, TLR4
45  2022 In Silico-Based Discovery of Natural Anthraquinones with Potential against Multidrug-Resistant E. coli. MDR
46  2022 In vitro and in silico evaluation of antimicrobial properties of Delphinium cashmerianum L., a medicinal herb growing in Kashmir, India. MIC
47  2022 Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles. ---
48  2022 Influence of zwitterionic structure design on mixed matrix membrane stability, hydrophilicity, and fouling resistance: A computational study. MMMs, OSPW, PB, PVDF, SC, SL, ZW
49  2022 Insect RDL Receptor Models for Virtual Screening: Impact of the Template Conformational State in Pentameric Ligand-Gated Ion Channels. pLGIC, VS
50  2022 Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target. ADMET, DFT, MD
51  2022 Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides. ---
52  2022 Interactions of heparin derivatives with recombinant human keratinocyte growth factor: Structural stability and bioactivity effect study. DDIs, FGF, LMWH, MM-BPSA, PCA
53  2022 Investigation of binding mechanism for human plasminogen Kringle 5 with its potential receptor vWA1 domain in Cochlin by bio-specific technologies and molecular dynamic simulation. FA
54  2022 Investigation of Natural Compounds for Therapeutic Potential in Streptozotocin-induced Diabetic Neuroinflammation and Neuropathic Pain. COX-2, DM, DN, GST, i.p, LPO, NF-kappaB, NO, PCR, TNF-alpha
55  2022 Investigation on the interaction of pyrethroid pesticides to estrogen receptor alpha through computational and experimental methods. ER
56  2022 Magnetic Zr-Based Metal-Organic Frameworks: A Highly Efficient Au (III) Trapper for Gold Recycling. DFT
57  2022 Mechanical Properties and Diffusion Studies in Wax-Cellulose Nanocomposite Packaging Material. ---
58  2022 Metabolite fingerprinting of phytoconstituents from Fritillaria cirrhosa D. Don and molecular docking analysis of bioactive peonidin with microbial drug target proteins. LC-MS, MICs, RMSD, RMSF
59  2022 Metal-organic frameworks-based microtrapper for real-time monitoring of targeted analyte and mechanism study. DART-MS, ISF, MN, MOF
60  2022 Molecular docking analysis and evaluation of the antimicrobial properties of the constituents of Geranium wallichianum D. Don ex Sweet from Kashmir Himalaya. DHPS, MICs, PBP, RMSD, RMSF
61  2022 Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2. Rg, RMSD
62  2022 Molecular docking and simulation of IcaC protein as O-succinyltransferase function in staphylococcus epidermidis biofilm formation. ---
63  2022 Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures. HF, TC
64  2022 Molecular Dynamics Simulation and Essential Dynamics of Deleterious Proline 12 Alanine Single-Nucleotide Polymorphism in PPARgamma2 Associated with Type 2 Diabetes, Cardiovascular Disease, and Nonalcoholic Fatty Liver Disease. CAD, NAFLD, PPARgamma, T2DM
65  2022 Molecular Dynamics Simulation of the Thermal Behavior of Hydroxyapatite. HAP
66  2022 Molecular Dynamics Simulation Study on the Interactions of Mixed Cationic/Anionic Collectors on Muscovite (001) Surface in Aqueous Solution. DDAHC, Mcv, RDF, SDBS, SDS
67  2022 Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease. AIDS, DRV, HIV, HIVpro, LPV, RMSD, RoG
68  2022 Molecular modelling of SdiA protein by selected flavonoid and terpenes compounds to attenuate virulence in Klebsiella pneumoniae. MDR, QS, RMSD, RMSF
69  2022 Multifunctional Analysis of Chia Seed (Salvia hispanica L.) Bioactive Peptides Using Peptidomics and Molecular Dynamics Simulations Approaches. CSP
70  2022 Multiscale modeling of skin mechanical Behavior: Effect of dehydrating agent on Collagen's mechanical properties. TC
71  2022 Mutations in the acetylation hotspots of Rbl2 are associated with increased risk of breast cancer. FACS, Rbl2, SSCP
72  2022 Natural furin inhibitor(s) as potent therapeutic molecule to mitigate SARS-CoV-2 infection. SGP
73  2022 New Halogenated Compounds from Halimeda macroloba Seaweed with Potential Inhibitory Activity against Malaria. DeltaGbinding
74  2022 Organic solvents aggregating and shaping structural folding of protein, a case study of the protease enzyme. DESs, EG
75  2022 Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations. ---
76  2022 Pharmacophore screening, denovo designing, retrosynthetic analysis, and combinatorial synthesis of a novel lead VTRA1.1 against RecA protein of Acinetobacter baumannii. ---
77  2022 Pharmacoproteomics of Brain Barrier Transporters and Substrate Design for the Brain Targeted Drug Delivery. BAB, BBB, BCSFB, BSCB, CNS
78  2022 Prevention of polycystic ovary syndrome and postmenopausal osteoporosis by inhibiting apoptosis with Shenling Baizhu powder compound. AHR, PMO, POCS, SBP
79  2022 QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate. GA-MLR, QSAR, SAR
80  2022 QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate. GA-MLR, QSAR, SAR
81  2022 Revealing the Acetylcholinesterase Inhibitory Potential of Phyllanthus amarus and Its Phytoconstituents: In Vitro and in Silico Approach. DFT
82  2022 Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach. CEL, COX-2
83  2022 Screening of high-risk deleterious missense variations in the CYP1B1 gene implicated in the pathogenesis of primary congenital glaucoma: A comprehensive in silico approach. CYP1B1, GO, PCG, PPI, RMSD
84  2022 Serum soluble Fas ligand is a severity and mortality prognostic marker for COVID-19 patients. FasL
85  2022 Structural Basis of Botulinum Toxin Type F Binding to Glycosylated Human SV2A: In Silico Studies at the Periphery of a Lipid Raft. ---
86  2022 Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase. M1P
87  2022 Study on the mechanism of anaerobic fluidized bed microbial fuel cell for coal chemical wastewater treatment. AFB-MFC, CCW, HOMO, HS-GC-MS, MAR, MS
88  2022 Synthesis of 2H-Imidazo[2',1':2,3] [1,3]thiazolo[4,5-e]isoindol-8-yl-phenylureas with promising therapeutic features for the treatment of acute myeloid leukemia (AML) with FLT3/ITD mutations. AML, SAR
89  2022 Targeting UNC-51-like kinase 1 and 2 by lignans to modulate autophagy: possible implications in metastatic colorectal cancer. CRC
90  2022 The anti-Alzheimer potential of Tamarindus indica: an in vivo investigation supported by in vitro and in silico approaches. ---
91  2022 The Antifreeze and Cryoprotective Activities of a Novel Antifreeze Peptide from Ctenopharyngodon idella Scales. AFPs, THA
92  2022 The Binding Specificity of PAB1 with Poly(A) mRNA, Regulated by Its Structural Folding. ---
93  2022 Treatment of methyldiethanolamine wastewater using subcritical and supercritical water oxidation: parameters study, process optimization and degradation mechanism. MDEA, RSM, SCWO
94  2022 TRPM5 Channel Binds Calcium-Binding Proteins Calmodulin and S100A1. CaM, CBPs, IDP, TRP
95  2022 Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius. ---
96  2021 A mouse testis serine protease, TESP1, as the potential SPINK3 receptor protein on mouse sperm acrosome. rSPINK3, SPINK3, TESP1
97  2021 A novel strategy for engineering of a smart generation of immune ribonucleases against EGFR+ cells. EGFR, PCR, SDS-PAGE
98  2021 A variant in TMPRSS2 is associated with decreased disease severity in COVID-19. ACE2, MAF, TMPRSS2
99  2021 An Intracellular Tripeptide Arg-His-Trp of Serum Origin Detected in MCF-7 Cells is a Possible Agonist to beta2 Adrenoceptor. beta2-AR, COPD, FBS, VTGE
100  2021 Anticancer Potential of Green Synthesized Silver Nanoparticles of the Soft Coral Cladiella pachyclados Supported by Network Pharmacology and In Silico Analyses. BC, CE, PDB, PPI