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[Related PubMed/MEDLINE] Total Number of Papers: 200
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No. |
Year |
Title |
Co-occurring Abbreviation |
1 |
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 |
2 |
2020 |
Aggregation behaviors of thermo-responsive methylcellulose in water: A molecular dynamics simulation study. |
MC |
3 |
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 |
4 |
2020 |
Arylamide as Potential Selective Inhibitor for Matrix Metalloproteinase 9 (MMP9): Design, Synthesis, Biological Evaluation, and Molecular Modeling. |
MMP9 |
5 |
2020 |
Brine rejection and hydrate formation upon freezing of NaCl aqueous solutions. |
--- |
6 |
2020 |
Brine-Oil Interfacial Tension Modeling: Assessment of Machine Learning Techniques Combined with Molecular Dynamics. |
GB, IFT, LR, ML |
7 |
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 |
8 |
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 |
9 |
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 |
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