A Search Service for Abbreviation / Long Form

■ Abbreviation / Long Form : MD / molecular dynamics simulations

[Related PubMed/MEDLINE]
Total Number of Papers: 200
[Display Entries]
100 entries :
     (Publication year, Descending)
100 entries :
     (Publication year, Ascending)
>> all entries
[Entries Per Page]
 per page
Page Control
Page: of
Abbreviation:   MD  (>> Co-occurring Abbreviation)
Long Form:   molecular dynamics simulations
 Abbreviation Variation
 Long Form Variation
 Pair(Abbreviation/Long Form) Variation
No. Year Title Co-occurring Abbreviation
2020 Acidic pH-induced conformational changes in chikungunya virus fusion protein, E1 - a spring-twisted region in the domain I-III linker acts as a hinge point for swivelling motion of domains. CHIKV
2020 Aggregation behaviors of thermo-responsive methylcellulose in water: A molecular dynamics simulation study. MC
2020 Aggregation features of partially unfolded bovine serum albumin modulated by hydrogenated and fluorinated surfactants: Molecular dynamics insights and experimental approaches. BSA, ITC, SAXS, SDS, SEM, SPFO, SRCD
2020 Arylamide as Potential Selective Inhibitor for Matrix Metalloproteinase 9 (MMP9): Design, Synthesis, Biological Evaluation, and Molecular Modeling. MMP9
2020 Brine rejection and hydrate formation upon freezing of NaCl aqueous solutions. ---
2020 Brine-Oil Interfacial Tension Modeling: Assessment of Machine Learning Techniques Combined with Molecular Dynamics. GB, IFT, LR, ML
2020 Conformational Insight on WT- and Mutated-EGFR Receptor Activation and Inhibition by Epigallocatechin-3-Gallate: Over a Rational Basis for the Design of Selective Non-Small-Cell Lung Anticancer Agents. EGCG, EGFR, ERL, L858R, NSCLC, TKD, TKI
2020 Coupling of chemical, electrochemical and theoretical approach to study the corrosion inhibition of mild steel by new quinoxaline compounds in 1 M HCl. SEM, UV-vis
2020 Decoupling copolymer, lipid and carbon nanotube interactions in hybrid, biomimetic vesicles. CNT, CNTP
10  2020 Effect of hydrophobic and hydrogen bonding interactions on the potency of ss-alanine analogs of G-protein coupled glucagon receptor inhibitors. GCGRs, HOMO, LUMO, MM/GBSA
11  2020 Effects of the deglycosylation on the structure and activity of chloroperoxidase: Molecular dynamics simulation approach. CPO, Man, NAG
12  2020 Homology modeling and in silico design of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes. HDACs
13  2020 In silico and In vitro Investigation of a Likely Pathway for Anti-Cancerous Effect of Thrombocidin-1 as a Novel Anticancer Peptide. TC-1
14  2020 Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the beta-tricalcium phosphate surface. SMD
15  2020 Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment. DES, HBA, HBD
16  2020 Molecular dynamics simulation of non-covalent interactions between polynuclear platinum(II) complexes and DNA. SI-PPC
17  2020 Replica exchange dissipative particle dynamics method on threadlike micellar aqueous solutions. DPD, REDPD, REM
18  2020 Structural and functional insights of STAT2-NS5 interaction for the identification of NS5 antagonist - An approach for restoring interferon signaling. DENV, IFN, MM/GBSA, MTase, NS5, STAT2
19  2020 Structural dynamics behind variants in pyrazinamidase and pyrazinamide resistance. anti-TB, Mtb, MTs, POA, PZA, PZase, RMSD, RMSF, WT
20  2020 Systematic analyses on the potential immune and anti-inflammatory mechanisms of Shufeng Jiedu Capsule against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)-caused pneumonia. ADME, MM-PBSA, SARS-CoV-2, SFJDC, TCM
21  2020 The interaction of Naphthol Yellow S (NYS) with pepsin: Insights from spectroscopic to molecular dynamics studies. CD, NYS, UV-vis
22  2020 The Mechanical Behaviors of Polyethylene/Silver Nanoparticle Composites: an Insight from Molecular Dynamics study. PE
23  2020 Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation. AIM, Ala, DFT, Gly, NBO, Val
24  2020 Theoretical studies on 1,4-dihydropyridine derivatives as P-glycoprotein allosteric inhibitors: insights on symmetry and stereochemistry. DHP, MDR, P-gp
25  2019 A structure-activity relationship study of Forkhead Domain Inhibitors (FDI): The importance of halogen binding interactions. DBD, FDI, FDI-6, FOXM1
26  2019 Discovery of novel 1,4-disubstituted 1,2,3-triazole phenylalanine derivatives as HIV-1 capsid inhibitors. CA, CuAAC, SARs, SPR
27  2019 Discovery of novel acylhydrazone neuraminidase inhibitors. NA, OC
28  2019 Discovery of selective farnesoid X receptor agonists for the treatment of hyperlipidemia from traditional Chinese medicine based on virtual screening and in vitro validation. FXR, TCM, TCMD
29  2019 Effect of Hydroxyapatite Surface on BMP-2 Biological Properties by Docking and Molecular Simulation Approaches. BMP-2, HAP, SMD
30  2019 Heparin-reduced graphene oxide nanocomposites for curcumin delivery: in vitro, in vivo and molecular dynamics simulation study. ADH, CUR, GBNMs, GO, rGO, UFH
31  2019 Mechanism of Sulfate Activation Catalyzed by ATP Sulfurylase - Magnesium Inhibits the Activity. APS, ATPS, SRB
32  2019 Molecular design of antioxidant lubricating oil additives via QSPR and analysis dynamic simulation method. SAPS, ZDDP
33  2019 Molecular simulation of thin liquid films: Thermal fluctuations and instability. STF
34  2019 Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber. DFT
35  2019 Probing the binding mechanism of capecitabine to human serum albumin using spectrometric methods, molecular modeling, and chemometrics approach. CAP, HSA, MCR-ALS
36  2019 Resolving solution conformations of the model semi-flexible polyelectrolyte homogalacturonan using molecular dynamics simulations and small-angle x-ray scattering. SAXS
37  2019 Scalar activity induced phase separation and liquid-solid transition in a Lennard-Jones system. MBWR
38  2019 Stabilization of a Highly Concentrated Colloidal Suspension of Pristine Metallic Nanoparticles. NPs
39  2019 Structural Analysis and Dynamic Processes of the Transmembrane Segment Inside Different Micellar Environments-Implications for the TM4 Fragment of the Bilitranslocase Protein. BTL, NMR, SDS, TM
40  2019 Structural and free energy landscape of novel mutations in ribosomal protein S1 (rpsA) associated with pyrazinamide resistance. Mtb, MTs, pncAWT, POA, PZA, PZase, TB
41  2019 Structural insights into DNA-stabilized silver clusters. AUC, ssDNA
42  2019 Structure-based identification of novel sirtuin inhibitors against triple negative breast cancer: An in silico and in vitro study. PDIs, SIRTs, TNBC
43  2018 A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids. CT, IL
44  2018 Ab Initio Prediction of NMR Spin Relaxation Parameters from Molecular Dynamics Simulations. ---
45  2018 Bare surface of gold nanoparticle induces inflammation through unfolding of plasma fibrinogen. NPs
46  2018 Effect of Electron Donating Functional Groups on Corrosion Inhibition of J55 Steel in a Sweet Corrosive Environment: Experimental, Density Functional Theory, and Molecular Dynamic Simulation. DFT, XPS
47  2018 Insights into the interaction and binding mode of a set of antifungal azoles as inhibitors of potential fungal enzyme-based targets. CoMFA
48  2018 Investigation of 15-hydroxyprostaglandin dehydrogenase catalytic reaction mechanism by molecular dynamics simulations. ---
49  2018 Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics. CNT
50  2018 Spectroscopy and molecular dynamics simulation study on the interaction of sunset yellow food additive with pepsin. SY
51  2018 Structural and thermodynamic characterization of endo-1,3-beta-glucanase: Insights into the substrate recognition mechanism. ---
52  2018 Tannerella forsythia Tfo belongs to Porphyromonas gingivalis HmuY-like family of proteins but differs in heme-binding properties. ---
53  2018 The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD). ---
54  2018 The Interaction Modes of Haloimidazolium Salts in Solution. ITC, QM/MM
55  2018 Understanding the inhibitory mechanism of BIT225 drug against p7 viroporin using computational study. ER, HCV, HMA, IS, TM
56  2018 Universal Relationship between Molecular Structure and Crystal Structure in Peptoid Polymers and Prevalence of the cis Backbone Conformation. ---
57  2018 V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model. JO, WEs
58  2018 Vasoinhibin comprises a three-helix bundle and its antiangiogenic domain is located within the first 79 residues. PRL
59  2018 X-Ray diffraction and resonance shear measurement of nano-confined ionic liquids. ILs, RSM
60  2017 A theoretical and experimental study of calcium, iron, zinc, cadmium, and sodium ions absorption by aspartame. ---
61  2017 Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation. ---
62  2017 Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model. EET, SH, TDDFT
63  2017 Computational design of cyclic peptides for the customized oriented immobilization of globular proteins. beta2m
64  2017 Expression of recombinant SnRK1 in E. coli. Characterization of adenine nucleotide binding to the SnRK1.1/AKINbetagamma-beta3 complex. ---
65  2017 Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral - Organic Interfaces. XRR
66  2017 Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics. KMC
67  2017 Ligand recognition properties of the vasopressin V2 receptor studied under QSAR and molecular modeling strategies. QSAR, V2R
68  2017 MD simulations and multivariate studies for modeling the antileishmanial activity of peptides. ---
69  2017 Molecular Dynamics Simulation of a RNA Aptasensor. ---
70  2017 Observation of the unexpected morphology of graphene wrinkle on copper substrate. AFM, CVD
71  2017 Qualitative and quantitative simulation of androgen receptor antagonists: A case study of polybrominated diphenyl ethers. AR, PBDEs, QSAR
72  2017 Salt Bridge Formation between the I-BAR Domain and Lipids Increases Lipid Density and Membrane Curvature. I-BAR
73  2017 Solute Partitioning in Micelles: Combining Molecular Dynamics Simulations, COSMOmic, and Experiments. CTAB, SDS, TX-114
74  2017 Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys. ---
75  2017 Structural insights into type I and type II of nsp4 porcine reproductive and respiratory syndrome virus (nsp4 PRRSV) by molecular dynamics simulations. PCA, PRRSV
76  2017 Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight. ---
77  2017 UV-activated ZnO films on a flexible substrate for room temperature O2 and H2O sensing. KPFM, LAMMPS
78  2016 Ab initio calculation of thermodynamic potentials and entropies for superionic water. bcc, DFT, fcc
79  2016 Atomistic resolution structure and dynamics of lipid bilayers in simulations and experiments. ---
80  2016 BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data. ---
81  2016 Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures. QM/MM
82  2016 Classical investigation of long-range coherence in biological systems. ---
83  2016 Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations. GCM
84  2016 Effect of flavonols on wine astringency and their interaction with human saliva. ---
85  2016 Hydrodynamic Radius Fluctuations in Model DNA-Grafted Nanoparticles. NPs, Rh, ssDNA
86  2016 Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin. HSA, PAEs
87  2016 Probing the binding of Cu(2+) ions to a fragment of the Abeta(1-42) polypeptide using fluorescence spectroscopy, isothermal titration calorimetry and molecular dynamics simulations. ITC, MES
88  2016 Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants. ---
89  2016 Simulating the Favorable Aggregation of Monolacunary Keggin Anions. ---
90  2016 The compatibility of Tacrine molecule with poly(n-butylcyanoacrylate) and Chitosan as efficient carriers for drug delivery: A molecular dynamics study. CNS, PBCA
91  2016 The discovery of novel and selective fatty acid binding protein 4 inhibitors by virtual screening and biological evaluation. LPS
92  2016 Unfolding mechanism of thrombin-binding aptamer revealed by molecular dynamics simulation and Markov State Model. MSM, TBA
93  2016 What controls open-pore and residual currents in the first sensing zone of alpha-hemolysin nanopore? Combined experimental and theoretical study. alphaHL
94  2015 1-Butanol absorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis. ---
95  2015 A molecular dynamics study of guest-host hydrogen bonding in alcohol clathrate hydrates. sH, sII
96  2015 Adaptation of Extremophilic Proteins with Temperature and Pressure: Evidence from Initiation Factor 6. IF6, QENS
97  2015 Confronting the complexity of CNT materials. CNT
98  2015 Extended structure of rat islet amyloid polypeptide in solution. hIAPP, IAPP, NMR, rIAPP, SAXS
99  2015 Integrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6. ---
100  2015 Investigation of ligand selectivity in CYP3A7 by molecular dynamics simulations. DHEA