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top-articles
Department of Chemistry
68
(top 1%)
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2.0K
(top 1%)
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24
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44
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76
all documents
2.1K
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588
citing journals
Top Articles
#
Title
Journal
Year
Citations
1
Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril
Journal of Chemical Physics
2012
258
2
Src activation by β-adrenoreceptors is a key switch for tumour metastasis
Nature Communications
2013
174
3
Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
PLoS ONE
2019
144
4
Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa
Journal of Chemical Theory and Computation
2014
117
5
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST
Journal of Computational Chemistry
2016
95
6
A covalently linked phenanthridine–ruthenium(ii) complex as a RNA probe
Chemical Communications
2009
85
7
Evolution of Complex Target SELEX to Identify Aptamers against Mammalian Cell-Surface Antigens
Molecules
2017
70
8
Testing inhomogeneous solvation theory in structure-based ligand discovery
Proceedings of the National Academy of Sciences of the United States of America
2017
65
9
Core/shell nanoparticles as hybrid platforms for the fabrication of a hydrogen peroxide biosensor
Journal of Materials Chemistry
2010
56
10
Ligand-Guided Selection of Target-Specific Aptamers: A Screening Technology for Identifying Specific Aptamers Against Cell-Surface Proteins
Nucleic Acid Therapeutics
2016
52
11
Mental retardation linked to mutations in the
HSD17B10
gene interfering with neurosteroid and isoleucine metabolism
Proceedings of the National Academy of Sciences of the United States of America
2009
46
12
Metabolic Profiling of Different Parts of
Acer truncatum
from the Mongolian Plateau Using UPLC-QTOF-MS with Comparative Bioactivity Assays
Journal of Agricultural and Food Chemistry
2019
43
13
Corrosion Protection of AISI 304 Stainless Steel with Melting Gel Coatings
Electrochimica Acta
2016
42
14
Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories
Journal of Chemical Theory and Computation
2018
40
15
Ligand-guided selection of aptamers against T-cell Receptor-cluster of differentiation 3 (TCR-CD3) expressed on Jurkat.E6 cells
Analytical Biochemistry
2016
35
16
Methyl modified siloxane melting gels for hydrophobic films
Journal of Sol-Gel Science and Technology
2010
34
17
Thermal analysis of organically modified siloxane melting gels
Journal of Thermal Analysis and Calorimetry
2012
34
18
Spatial Decomposition of Translational Water–Water Correlation Entropy in Binding Pockets
Journal of Chemical Theory and Computation
2016
34
19
Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces
Journal of Physical Chemistry B
2016
33
20
Simulating Water Exchange to Buried Binding Sites
Journal of Chemical Theory and Computation
2019
33
21
Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations
Journal of Chemical Theory and Computation
2015
31
22
Deriving Efficient Porous Heteroatom‐Doped Carbon Electrocatalysts for Hydrazine Oxidation from Transition Metal Ions‐Coordinated Casein
Advanced Functional Materials
2019
31
23
Hybrid Sol–Gel Glasses with Glass‐Transition Temperatures Below Room Temperature
Journal of the American Ceramic Society
2015
29
24
Parameterization of an effective potential for protein–ligand binding from host–guest affinity data
Journal of Molecular Recognition
2016
27
25
Consolidated Melting Gel Coatings on AZ31 Magnesium Alloy with Excellent Corrosion Resistance in NaCl Solutions: An Interface Study
ACS Applied Materials & Interfaces
2019
26
26
Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water
Scientific Reports
2018
25
27
Inhibition of subtilisin by substituted arylboronic acids
FEBS Letters
1981
24
28
Systematic Optimization and Modification of a DNA Aptamer with 2’‐O‐Methyl RNA Analogues
ChemistrySelect
2017
24
29
Rational Design and Characterization of D-Phe-Pro-D-Arg-Derived Direct Thrombin Inhibitors
PLoS ONE
2012
23
30
Organic–inorganic hybrid melting gels
Journal of Sol-Gel Science and Technology
2010
22
31
Structural optimization of an aptamer generated from Ligand-Guided Selection (LIGS) resulted in high affinity variant toward mIgM expressed on Burkitt's lymphoma cell lines
Biochimica Et Biophysica Acta - General Subjects
2017
22
32
A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site
PLoS ONE
2019
22
33
Dimerization of an aptamer generated from Ligand-guided selection (LIGS) yields a high affinity scaffold against B-cells
Biochimica Et Biophysica Acta - General Subjects
2019
22
34
Can the scanning tunneling microscope sequence DNA?
Genetic Analysis, Techniques and Applications
1991
20
35
Strategies for delivering porphyrinoid-based photosensitizers in therapeutic applications
Therapeutic Delivery
2014
19
36
Integrating Ligand-Receptor Interactions and In Vitro Evolution for Streamlined Discovery of Artificial Nucleic Acid Ligands
Molecular Therapy - Nucleic Acids
2019
19
37
Ligand-Guided Selection with Artificially Expanded Genetic Information Systems against TCR-CD3ε
Biochemistry
2020
19
38
Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory
Journal of Chemical Theory and Computation
2021
19
39
A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge
Journal of Computer-Aided Molecular Design
2017
18
40
29
Si NMR and SAXS investigation of the hybrid organic–inorganic glasses obtained by consolidation of the melting gels
Dalton Transactions
2017
17
41
Engineered Aptamers to Probe Molecular Interactions on the Cell Surface
Biomedicines
2017
17
42
Regulation by heme of the synthesis of cytochrome c oxidase subunits V and VII in yeast
Biochemical and Biophysical Research Communications
1985
12
43
Metabolomics and protozoan parasites
Acta Parasitologica
2013
12
44
A Homodimeric Aptamer Variant Generated from Ligand-Guided Selection Activates the T Cell Receptor Cluster of Differentiation 3 Complex
Molecular Therapy - Nucleic Acids
2020
12
45
SIMULTANEOUS OBSERVATIONS OF GIANT PULSES FROM PULSAR PSR B0950+08 AT 42 AND 74 MHz
Astronomical Journal
2016
11
46
Thermal behavior of Li–Co-citric acid water-based gels as precursors for LiCoO2 powders
Journal of Thermal Analysis and Calorimetry
2015
10
47
New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif
ACS Medicinal Chemistry Letters
2018
8
48
Ligand Guided Selection (LIGS) of Artificial Nucleic Acid Ligands against Cell Surface Targets
ACS Applied Bio Materials
2020
8
49
Study of formation of LiCoO2 using a modified Pechini aqueous sol–gel process
Journal of Sol-Gel Science and Technology
2015
7
50
Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin
Journal of Physical Chemistry B
2019
6
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