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1.
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
J Comput Chem
; 43(20): 1362-1371, 2022 07 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-35678372
2.
Single-Image Super-Resolution Improvement of X-ray Single-Particle Diffraction Images Using a Convolutional Neural Network.
J Chem Inf Model
; 62(14): 3352-3364, 2022 07 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-35820663
3.
Coarse-Grained Diffraction Template Matching Model to Retrieve Multiconformational Models for Biomolecule Structures from Noisy Diffraction Patterns.
J Chem Inf Model
; 60(6): 2803-2818, 2020 06 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-32469517
4.
High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning.
J Chem Inf Model
; 60(7): 3361-3368, 2020 07 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32496771
5.
Single-particle XFEL 3D reconstruction of ribosome-size particles based on Fourier slice matching: requirements to reach subnanometer resolution.
J Synchrotron Radiat
; 25(Pt 4): 1010-1021, 2018 Jul 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-29979162
6.
Hybrid approach for structural modeling of biological systems from X-ray free electron laser diffraction patterns.
J Struct Biol
; 194(3): 325-36, 2016 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-26972893
7.
Enhanced Coarse-Grained Molecular Dynamics Simulation with a Smoothed Hybrid Potential Using a Neural Network Model.
J Chem Theory Comput
; 20(1): 7-17, 2024 Jan 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-38148034
8.
High-speed classification of coherent X-ray diffraction patterns on the K computer for high-resolution single biomolecule imaging.
J Synchrotron Radiat
; 20(Pt 6): 899-904, 2013 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-24121336
9.
Enhanced Conformational Sampling with an Adaptive Coarse-Grained Elastic Network Model Using Short-Time All-Atom Molecular Dynamics.
J Chem Theory Comput
; 18(4): 2062-2074, 2022 Apr 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-35325529
10.
Machine learning to estimate the local quality of protein crystal structures.
Sci Rep
; 11(1): 23599, 2021 12 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-34880321
11.
Exploring Successful Parameter Region for Coarse-Grained Simulation of Biomolecules by Bayesian Optimization and Active Learning.
Biomolecules
; 10(3)2020 03 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32245275
12.
Characterization of X-ray diffraction intensity function from a biological molecule for single particle imaging.
Biophys Physicobiol
; 16: 430-443, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31984195
13.
Non-Gaussian behavior of elastic incoherent neutron scattering profiles of proteins studied by molecular dynamics simulation.
Phys Rev E Stat Nonlin Soft Matter Phys
; 75(4 Pt 1): 041912, 2007 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-17500926
14.
Classifying and assembling two-dimensional X-ray laser diffraction patterns of a single particle to reconstruct the three-dimensional diffraction intensity function: resolution limit due to the quantum noise.
Acta Crystallogr A
; 68(Pt 3): 366-81, 2012 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-22514069
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