| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solvents
|
Smith, Lorna J.
|
|
2016
|
24 |
20 |
p. 4936-4948
13 p.
|
artikel
|
| 2 |
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
|
Pickard IV, Frank C.
|
|
2016
|
24 |
20 |
p. 4988-4997
10 p.
|
artikel
|
| 3 |
Assessing the physiological relevance of alternate architectures of the p7 protein of hepatitis C virus in different environments
|
Holzmann, Nicole
|
|
2016
|
24 |
20 |
p. 4920-4927
8 p.
|
artikel
|
| 4 |
Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge
|
Mey, Antonia S.J.S.
|
|
2016
|
24 |
20 |
p. 4890-4899
10 p.
|
artikel
|
| 5 |
Challenges of docking in large, flexible and promiscuous binding sites
|
Kotev, Martin
|
|
2016
|
24 |
20 |
p. 4961-4969
9 p.
|
artikel
|
| 6 |
Computer-aided discovery of anti-HIV agents
|
Jorgensen, William L.
|
|
2016
|
24 |
20 |
p. 4768-4778
11 p.
|
artikel
|
| 7 |
Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A2
|
Mouchlis, Varnavas D.
|
|
2016
|
24 |
20 |
p. 4801-4811
11 p.
|
artikel
|
| 8 |
Conformational and electrostatic analysis of SN1 donor analogue glycomimetic inhibitors of ST3Gal-I mammalian sialyltransferase
|
Crous, Werner
|
|
2016
|
24 |
20 |
p. 4998-5005
8 p.
|
artikel
|
| 9 |
Design, synthesis and biological evaluation of N-methyl-N-[(1,2,3-triazol-4-yl)alkyl]propargylamines as novel monoamine oxidase B inhibitors
|
Di Pietro, Ornella
|
|
2016
|
24 |
20 |
p. 4835-4854
20 p.
|
artikel
|
| 10 |
Editorial board
|
|
|
2016
|
24 |
20 |
p. IFC-
1 p.
|
artikel
|
| 11 |
Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis
|
Gil, Victor A.
|
|
2016
|
24 |
20 |
p. 4855-4866
12 p.
|
artikel
|
| 12 |
Ensemble-based docking: From hit discovery to metabolism and toxicity predictions
|
Evangelista, Wilfredo
|
|
2016
|
24 |
20 |
p. 4928-4935
8 p.
|
artikel
|
| 13 |
First principles model calculations of the biosynthetic pathway in selinadiene synthase
|
Das, Susanta
|
|
2016
|
24 |
20 |
p. 4867-4870
4 p.
|
artikel
|
| 14 |
General van der Waals potential for common organic molecules
|
Qi, Rui
|
|
2016
|
24 |
20 |
p. 4911-4919
9 p.
|
artikel
|
| 15 |
Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity
|
Zhou, Yuchen
|
|
2016
|
24 |
20 |
p. 4875-4889
15 p.
|
artikel
|
| 16 |
Incorporation of side chain flexibility into protein binding pockets using MTflex
|
Bansal, Nupur
|
|
2016
|
24 |
20 |
p. 4978-4987
10 p.
|
artikel
|
| 17 |
Intrinsically disordered regions stabilize the helical form of the C-terminal domain of RfaH: A molecular dynamics study
|
Xun, Sangni
|
|
2016
|
24 |
20 |
p. 4970-4977
8 p.
|
artikel
|
| 18 |
Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?
|
Neeb, Manuel
|
|
2016
|
24 |
20 |
p. 4900-4910
11 p.
|
artikel
|
| 19 |
Origins of regioselectivity in 1,3-dipolar cycloadditions of nitrile oxides with alkynylboronates
|
Lin, Bernice
|
|
2016
|
24 |
20 |
p. 4787-4790
4 p.
|
artikel
|
| 20 |
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
|
Soteras Gutiérrez, Ignacio
|
|
2016
|
24 |
20 |
p. 4812-4825
14 p.
|
artikel
|
| 21 |
Piperidine-based glycodendrons as protein N-glycan prosthetics
|
Hudak, Jason E.
|
|
2016
|
24 |
20 |
p. 4791-4800
10 p.
|
artikel
|
| 22 |
Preface
|
Neidle, Stephen
|
|
2016
|
24 |
20 |
p. 4767-
1 p.
|
artikel
|
| 23 |
Structural effects of modified ribonucleotides and magnesium in transfer RNAs
|
Xu, You
|
|
2016
|
24 |
20 |
p. 4826-4834
9 p.
|
artikel
|
| 24 |
Synthesis and evaluation of duocarmycin SA analogs incorporating the methyl 1,2,8,8a-tetrahydrocyclopropa[c]imidazolo[4,5-e]indol-4-one-6-carboxylate (CImI) alkylation subunit
|
Chanda, Prem B.
|
|
2016
|
24 |
20 |
p. 4779-4786
8 p.
|
artikel
|
| 25 |
Synthesis and evaluation of phenylalanine-derived trifluoromethyl ketones for peptide-based oxidation catalysis
|
Featherston, Aaron L.
|
|
2016
|
24 |
20 |
p. 4871-4874
4 p.
|
artikel
|
| 26 |
Understanding protein arginine methyltransferase 1 (PRMT1) product specificity from molecular dynamics
|
Gathiaka, Symon
|
|
2016
|
24 |
20 |
p. 4949-4960
12 p.
|
artikel
|
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